CID 24729785

887973-34-4

Structural Information

Molecular Formula
C13H11NO2
SMILES
CC1=CC(=CC=C1)C2=CC(=CN=C2)C(=O)O
InChI
InChI=1S/C13H11NO2/c1-9-3-2-4-10(5-9)11-6-12(13(15)16)8-14-7-11/h2-8H,1H3,(H,15,16)
InChIKey
KQXMMUCUYGOXEX-UHFFFAOYSA-N
Compound name
5-(3-methylphenyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.07898 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.086256 145.2
[M+Na]+ 236.068198 153.7
[M-H]- 212.071704 149.8
[M+NH4]+ 231.112803 161.8
[M+K]+ 252.042138 150.0
[M+H-H2O]+ 196.076240 137.8
[M+HCOO]- 258.077181 166.8
[M+CH3COO]- 272.092831 185.4
[M+Na-2H]- 234.053646 150.9
[M]+ 213.07843142 145.0
[M]- 213.07952858 145.0
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