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

1
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 149.6
[M+Na]+ 257.03552 159.3
[M-H]- 233.03902 153.4
[M+NH4]+ 252.08012 166.7
[M+K]+ 273.00946 155.3
[M+H-H2O]+ 217.04356 142.5
[M+HCOO]- 279.04450 166.3
[M+CH3COO]- 293.06015 185.8
[M+Na-2H]- 255.02097 150.5
[M]+ 234.04575 152.3
[M]- 234.04685 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe