CID 59073

Nicotinic acid, alpha-phenylbenzyl ester

Structural Information

Molecular Formula
C19H15NO2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)C3=CN=CC=C3
InChI
InChI=1S/C19H15NO2/c21-19(17-12-7-13-20-14-17)22-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,18H
InChIKey
PXYLRFZSCPICNC-UHFFFAOYSA-N
Compound name
benzhydryl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

289.1103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11758 167.4
[M+Na]+ 312.09952 172.6
[M-H]- 288.10302 175.0
[M+NH4]+ 307.14412 180.0
[M+K]+ 328.07346 168.1
[M+H-H2O]+ 272.10756 157.2
[M+HCOO]- 334.10850 188.5
[M+CH3COO]- 348.12415 178.0
[M+Na-2H]- 310.08497 172.9
[M]+ 289.10975 166.5
[M]- 289.11085 166.5
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