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]+ 267.11281 163.9
[M+Na]+ 289.09475 172.4
[M-H]- 265.09825 167.4
[M+NH4]+ 284.13935 176.7
[M+K]+ 305.06869 167.5
[M+H-H2O]+ 249.10279 148.6
[M+HCOO]- 311.10373 181.2
[M+CH3COO]- 325.11938 207.8
[M+Na-2H]- 287.08020 167.0
[M]+ 266.10498 159.7
[M]- 266.10608 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.