CID 13144281

Methyl 6-cyanopyridine-3-carboxylate

Structural Information

Molecular Formula

C₈H₆N₂O₂

SMILES

COC(=O)C1=CN=C(C=C1)C#N

InChI

InChI=1S/C8H6N2O2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,1H3

InChIKey

FZVAWHJPGGLCPC-UHFFFAOYSA-N

Compound name

methyl 6-cyanopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 162.04292 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	163.05020	133.7
[M+Na]+	185.03214	145.9
[M+NH4]+	180.07674	137.9
[M+K]+	201.00608	137.4
[M-H]-	161.03564	127.4
[M+Na-2H]-	183.01759	137.8
[M]+	162.04237	132.7
[M]-	162.04347	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe