CID 11009349

2-(1-benzyl-1h-imidazol-5-yl)acetic acid hydrochloride

Structural Information

Molecular Formula
C12H12N2O2
SMILES
C1=CC=C(C=C1)CN2C=NC=C2CC(=O)O
InChI
InChI=1S/C12H12N2O2/c15-12(16)6-11-7-13-9-14(11)8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,16)
InChIKey
NUIXSNXHZXMQMB-UHFFFAOYSA-N
Compound name
2-(3-benzylimidazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

216.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09715 146.9
[M+Na]+ 239.07909 154.7
[M-H]- 215.08259 149.8
[M+NH4]+ 234.12369 163.5
[M+K]+ 255.05303 151.2
[M+H-H2O]+ 199.08713 138.7
[M+HCOO]- 261.08807 168.2
[M+CH3COO]- 275.10372 183.9
[M+Na-2H]- 237.06454 151.1
[M]+ 216.08932 147.1
[M]- 216.09042 147.1
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