CID 533060

Isonicotinic acid, 2-phenylethyl ester

Structural Information

Molecular Formula
C14H13NO2
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=CC=NC=C2
InChI
InChI=1S/C14H13NO2/c16-14(13-6-9-15-10-7-13)17-11-8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2
InChIKey
TWVFPHQINDOCCO-UHFFFAOYSA-N
Compound name
2-phenylethyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

227.09464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.101916 150.3
[M+Na]+ 250.083858 156.9
[M-H]- 226.087364 155.2
[M+NH4]+ 245.128463 166.4
[M+K]+ 266.057798 153.7
[M+H-H2O]+ 210.091900 141.8
[M+HCOO]- 272.092841 173.0
[M+CH3COO]- 286.108491 188.1
[M+Na-2H]- 248.069306 157.2
[M]+ 227.09409142 151.2
[M]- 227.09518858 151.2
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

patents stripe