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

No literature data available for this compound.

Patent stripe

patents stripe