CID 3076713

2-(2-(1h-imidazol-4-yl)-1-phenylethyl)benzoic acid monohydrochloride

Structural Information

Molecular Formula
C18H16N2O2
SMILES
C1=CC=C(C=C1)C(CC2=CN=CN2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C18H16N2O2/c21-18(22)16-9-5-4-8-15(16)17(10-14-11-19-12-20-14)13-6-2-1-3-7-13/h1-9,11-12,17H,10H2,(H,19,20)(H,21,22)
InChIKey
WLMSHGDOWSUEQE-UHFFFAOYSA-N
Compound name
2-[2-(1H-imidazol-5-yl)-1-phenylethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1212 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12848 167.7
[M+Na]+ 315.11042 173.2
[M-H]- 291.11392 172.1
[M+NH4]+ 310.15502 179.7
[M+K]+ 331.08436 167.4
[M+H-H2O]+ 275.11846 158.3
[M+HCOO]- 337.11940 185.8
[M+CH3COO]- 351.13505 177.4
[M+Na-2H]- 313.09587 169.5
[M]+ 292.12065 164.9
[M]- 292.12175 164.9
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.