CID 15278743

25629-56-5

Structural Information

Molecular Formula

C₅H₄N₂O₃S₂

SMILES

CS(=O)(=O)C1=C(C(=O)NS1)C#N

InChI

InChI=1S/C5H4N2O3S2/c1-12(9,10)5-3(2-6)4(8)7-11-5/h1H3,(H,7,8)

InChIKey

UDVHLHGFFRDDRE-UHFFFAOYSA-N

Compound name

5-methylsulfonyl-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 203.96634 Da
Monoisotopic Mass: -0.8
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]+	204.97362	151.4
[M+Na]+	226.95556	164.2
[M-H]-	202.95906	154.1
[M+NH4]+	222.00016	169.3
[M+K]+	242.92950	161.1
[M+H-H2O]+	186.96360	140.0
[M+HCOO]-	248.96454	160.7
[M+CH3COO]-	262.98019	188.4
[M+Na-2H]-	224.94101	151.8
[M]+	203.96579	149.3
[M]-	203.96689	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe