CID 135500690

119011-50-6

Structural Information

Molecular Formula

C₆H₅N₃OS₂

SMILES

CSC1=NC2=C(S1)C(=O)NC=N2

InChI

InChI=1S/C6H5N3OS2/c1-11-6-9-4-3(12-6)5(10)8-2-7-4/h2H,1H3,(H,7,8,10)

InChIKey

SQCCFCWTEILHEB-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 198.98741 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.99469	133.7
[M+Na]+	221.97663	147.8
[M-H]-	197.98013	134.6
[M+NH4]+	217.02123	153.0
[M+K]+	237.95057	142.4
[M+H-H2O]+	181.98467	128.6
[M+HCOO]-	243.98561	146.1
[M+CH3COO]-	258.00126	147.4
[M+Na-2H]-	219.96208	137.3
[M]+	198.98686	138.3
[M]-	198.98796	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe