CID 22180327

Ethyl 3-(cyanomethyl)picolinate

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

CCOC(=O)C1=C(C=CC=N1)CC#N

InChI

InChI=1S/C10H10N2O2/c1-2-14-10(13)9-8(5-6-11)4-3-7-12-9/h3-4,7H,2,5H2,1H3

InChIKey

SABOUVSBXHEYJP-UHFFFAOYSA-N

Compound name

ethyl 3-(cyanomethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 190.07423 Da
Monoisotopic Mass: 1.1
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]+	191.081506	139.2
[M+Na]+	213.063448	148.9
[M-H]-	189.066954	141.0
[M+NH4]+	208.108053	155.6
[M+K]+	229.037388	146.7
[M+H-H2O]+	173.071490	125.8
[M+HCOO]-	235.072431	158.2
[M+CH3COO]-	249.088081	194.7
[M+Na-2H]-	211.048896	144.6
[M]+	190.07368142	136.3
[M]-	190.07477858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe