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]+ 239.08151 157.0
[M+Na]+ 261.06345 165.8
[M-H]- 237.06695 159.6
[M+NH4]+ 256.10805 170.1
[M+K]+ 277.03739 160.7
[M+H-H2O]+ 221.07149 142.4
[M+HCOO]- 283.07243 173.5
[M+CH3COO]- 297.08808 200.8
[M+Na-2H]- 259.04890 160.6
[M]+ 238.07368 150.6
[M]- 238.07478 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.