CID 59679274

1553907-17-7

Structural Information

Molecular Formula

C₅H₆N₂O₄S

SMILES

CS(=O)(=O)C1=NC=C(N1)C(=O)O

InChI

InChI=1S/C5H6N2O4S/c1-12(10,11)5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)

InChIKey

ZPACWWMJIYDDEH-UHFFFAOYSA-N

Compound name

2-methylsulfonyl-1H-imidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 190.00482 Da
Monoisotopic Mass: -0.5
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]+	191.012096	136.7
[M+Na]+	212.994038	146.5
[M-H]-	188.997544	136.1
[M+NH4]+	208.038643	154.6
[M+K]+	228.967978	144.0
[M+H-H2O]+	173.002080	131.5
[M+HCOO]-	235.003021	151.3
[M+CH3COO]-	249.018671	171.5
[M+Na-2H]-	210.979486	139.3
[M]+	190.00427142	138.2
[M]-	190.00536858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe