MA0010

[|JMOL view]

Name: **6-aza-2-thiothymine** Common Names: ATT IUPAC Name: 6-methyl-3-thioxo-2H-1,2,4-triazin-5-one

CAS RN: 615-76-9 SMILES: O=C1\C(=N/NC(=S)N1)C InChI=1/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9) InChIKey: NKOPQOSBROLOFP-UHFFFAOYAI

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Molecular Formula: C4H5N3OS Molecular Weight (average): 143.167 Molecular Weight (monisotopic): 143.0153 Melting point: 218-221°C LogP (ACD v5.0 logD calculated): -1.46 +/- 0.64 pKa (ACD v5.0 pKa calculated): 6.31 +/-0.40 (N-4-H) Proton affinity [1]: Sodium affinity [2]: Vapor pressure (ACD calculated): 1.42E-05 mmHg at 25°C

//Spectral Information:// [|IR spectrum] ATR 1 cm-1 resolution [|UV spectrum in MeOH] 1 nm resolution in methanol [|UV spectrum in CH3CN] 1 nm resolution in acetonitrile [|UV spectrum] 1 nm resolution in acetonitrile [|SS-UV spectrum]1 nm resolution solid state diffuse reflectance measurement [|337nm MALDI-TOF spectrum] Positive ion spectrum from Bruker Reflex III [|355nm MALDI-TOF spectrum] Positive ion spectrum from Bruker Ultraflex TOF/TOF [|355nm MALDI-TOF spectrum] Negative ion spectrum from Bruker Ultraflex TOF/TOF

//Sample Info:// Aldrich PN: 275514 lot #: 04415PD

//Notes://

//References:// [1] Mirza, S.P.; Raju, N.P.; Vairamani, M., //Estimation of the Proton Affinity Values of Fifteen MALDI Matrices under Electrospray Ionization Conditions using the Kinetic Method//, J. Amer. Soc. Mass Spectrom., 2004, 15, 431-5, DOI: 10.1016/j.jasms.2003.12.001 [2] Zhang, J., Knochenmuss, R., Stevenson, E., Zenobi, R., //The gas-phase sodium basicities of common matrix-assisted laser desorption/ionization matrices//, International Journal of Mass Spectrometry, 2002, 213, 237–250, DOI: S1387-3806(01)00542-5