CID 39869086

4-[2-(methylsulfanyl)-1h-imidazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
CSC1=NC=CN1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H10N2O2S/c1-16-11-12-6-7-13(11)9-4-2-8(3-5-9)10(14)15/h2-7H,1H3,(H,14,15)
InChIKey
ZCICHLBTRTUUKQ-UHFFFAOYSA-N
Compound name
4-(2-methylsulfanylimidazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.0463 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 150.7
[M+Na]+ 257.03552 163.2
[M+NH4]+ 252.08012 158.3
[M+K]+ 273.00946 157.3
[M-H]- 233.03902 152.6
[M+Na-2H]- 255.02097 157.0
[M]+ 234.04575 153.4
[M]- 234.04685 153.4
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.