CID 66545156

6-[cyano(phenyl)methyl]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C14H10N2O2
SMILES
C1=CC=C(C=C1)C(C#N)C2=NC(=CC=C2)C(=O)O
InChI
InChI=1S/C14H10N2O2/c15-9-11(10-5-2-1-3-6-10)12-7-4-8-13(16-12)14(17)18/h1-8,11H,(H,17,18)
InChIKey
JCQPALJUGWVYFA-UHFFFAOYSA-N
Compound name
6-[cyano(phenyl)methyl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.07423 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.081506 157.0
[M+Na]+ 261.063448 165.8
[M-H]- 237.066954 159.6
[M+NH4]+ 256.108053 170.1
[M+K]+ 277.037388 160.7
[M+H-H2O]+ 221.071490 142.4
[M+HCOO]- 283.072431 173.5
[M+CH3COO]- 297.088081 200.8
[M+Na-2H]- 259.048896 160.6
[M]+ 238.07368142 150.6
[M]- 238.07477858 150.6
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.