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 169.4
[M+Na]+ 315.11042 182.7
[M+NH4]+ 310.15502 176.2
[M+K]+ 331.08436 177.8
[M-H]- 291.11392 173.0
[M+Na-2H]- 313.09587 178.3
[M]+ 292.12065 172.2
[M]- 292.12175 172.2
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.