CID 6484269

3-((1h-imidazol-1-yl)methyl)benzoic acid hydrochloride

Structural Information

Molecular Formula
C11H10N2O2
SMILES
C1=CC(=CC(=C1)C(=O)O)CN2C=CN=C2
InChI
InChI=1S/C11H10N2O2/c14-11(15)10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKey
IGQPNWMJMSQCKW-UHFFFAOYSA-N
Compound name
3-(imidazol-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

202.07423 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.08151 142.3
[M+Na]+ 225.06345 150.5
[M-H]- 201.06695 145.4
[M+NH4]+ 220.10805 159.5
[M+K]+ 241.03739 147.3
[M+H-H2O]+ 185.07149 134.4
[M+HCOO]- 247.07243 164.0
[M+CH3COO]- 261.08808 180.9
[M+Na-2H]- 223.04890 147.0
[M]+ 202.07368 142.2
[M]- 202.07478 142.2
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