CID 24702232

3-{[(1-methyl-1h-imidazol-2-yl)sulfanyl]methyl}benzoic acid

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CN1C=CN=C1SCC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C12H12N2O2S/c1-14-6-5-13-12(14)17-8-9-3-2-4-10(7-9)11(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
VHYNJMKIKLDOAF-UHFFFAOYSA-N
Compound name
3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 155.1
[M+Na]+ 271.05117 167.3
[M+NH4]+ 266.09577 162.5
[M+K]+ 287.02511 161.2
[M-H]- 247.05467 156.9
[M+Na-2H]- 269.03662 161.1
[M]+ 248.06140 157.7
[M]- 248.06250 157.7
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

No patent data available for this compound.