CID 3035126

2,3-dihydro-3-methyl-2-thioxo-1h-imidazole-4-carboxylic acid

Structural Information

Molecular Formula
C5H6N2O2S
SMILES
CN1C(=CNC1=S)C(=O)O
InChI
InChI=1S/C5H6N2O2S/c1-7-3(4(8)9)2-6-5(7)10/h2H,1H3,(H,6,10)(H,8,9)
InChIKey
LFWHYTJUOBEPMU-UHFFFAOYSA-N
Compound name
3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

158.015 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02228 129.4
[M+Na]+ 181.00422 140.0
[M-H]- 157.00772 128.9
[M+NH4]+ 176.04882 149.1
[M+K]+ 196.97816 136.6
[M+H-H2O]+ 141.01226 124.1
[M+HCOO]- 203.01320 144.9
[M+CH3COO]- 217.02885 168.9
[M+Na-2H]- 178.98967 130.1
[M]+ 158.01445 129.7
[M]- 158.01555 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe