CID 68742197

14395-87-0

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CSC1=NC=C(N1)C(=O)O

InChI

InChI=1S/C5H6N2O2S/c1-10-5-6-2-3(7-5)4(8)9/h2H,1H3,(H,6,7)(H,8,9)

InChIKey

LQYRZQYTFLRPKL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.015 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]+	159.02228	131.9
[M+Na]+	181.00422	141.5
[M+NH4]+	176.04882	138.7
[M+K]+	196.97816	137.6
[M-H]-	157.00772	130.5
[M+Na-2H]-	178.98967	134.8
[M]+	158.01445	132.9
[M]-	158.01555	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe