CID 165589928

6-(1-phenylethyl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C14H13NO2
SMILES
CC(C1=CC=CC=C1)C2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H13NO2/c1-10(11-5-3-2-4-6-11)13-8-7-12(9-15-13)14(16)17/h2-10H,1H3,(H,16,17)
InChIKey
JOELCLPBLTWWMI-UHFFFAOYSA-N
Compound name
6-(1-phenylethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.09464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10192 150.1
[M+Na]+ 250.08386 156.9
[M-H]- 226.08736 154.2
[M+NH4]+ 245.12846 165.7
[M+K]+ 266.05780 153.4
[M+H-H2O]+ 210.09190 142.3
[M+HCOO]- 272.09284 170.3
[M+CH3COO]- 286.10849 188.2
[M+Na-2H]- 248.06931 154.7
[M]+ 227.09409 149.1
[M]- 227.09519 149.1
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.