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: 14
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	130.1
[M+Na]+	181.00422	139.5
[M-H]-	157.00772	129.2
[M+NH4]+	176.04882	149.5
[M+K]+	196.97816	136.8
[M+H-H2O]+	141.01226	124.4
[M+HCOO]-	203.01320	145.5
[M+CH3COO]-	217.02885	168.5
[M+Na-2H]-	178.98967	131.5
[M]+	158.01445	130.7
[M]-	158.01555	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe