CID 117979320

2060024-96-4

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

CCOC(=O)C1=C(C=CN=C1CCl)C

InChI

InChI=1S/C10H12ClNO2/c1-3-14-10(13)9-7(2)4-5-12-8(9)6-11/h4-5H,3,6H2,1-2H3

InChIKey

CWBKMOUAFFCXKG-UHFFFAOYSA-N

Compound name

ethyl 2-(chloromethyl)-4-methylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 213.05565 Da
Monoisotopic Mass: 1.9
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]+	214.062926	142.6
[M+Na]+	236.044868	152.3
[M-H]-	212.048374	145.2
[M+NH4]+	231.089473	161.4
[M+K]+	252.018808	149.0
[M+H-H2O]+	196.052910	136.9
[M+HCOO]-	258.053851	160.6
[M+CH3COO]-	272.069501	186.4
[M+Na-2H]-	234.030316	147.3
[M]+	213.05510142	147.6
[M]-	213.05619858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe