CID 66545153

Ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate

Structural Information

Molecular Formula
C16H14N2O2
SMILES
CCOC(=O)C1=CC=CC(=N1)C(C#N)C2=CC=CC=C2
InChI
InChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-6-9-14(18-15)13(11-17)12-7-4-3-5-8-12/h3-10,13H,2H2,1H3
InChIKey
KNFWODCGAQJLJN-UHFFFAOYSA-N
Compound name
ethyl 6-[cyano(phenyl)methyl]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.10553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.112806 163.9
[M+Na]+ 289.094748 172.4
[M-H]- 265.098254 167.4
[M+NH4]+ 284.139353 176.7
[M+K]+ 305.068688 167.5
[M+H-H2O]+ 249.102790 148.6
[M+HCOO]- 311.103731 181.2
[M+CH3COO]- 325.119381 207.8
[M+Na-2H]- 287.080196 167.0
[M]+ 266.10498142 159.7
[M]- 266.10607858 159.7
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.