CID 13055804

53277-47-7

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

CC1=NC(=C(C=C1)C(=O)OC)Cl

InChI

InChI=1S/C8H8ClNO2/c1-5-3-4-6(7(9)10-5)8(11)12-2/h3-4H,1-2H3

InChIKey

SHKDOGHJQHIIRD-UHFFFAOYSA-N

Compound name

methyl 2-chloro-6-methylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 360
Patents: 185.02435 Da
Monoisotopic Mass: 2.1
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]+	186.03163	133.1
[M+Na]+	208.01357	143.7
[M-H]-	184.01707	136.0
[M+NH4]+	203.05817	153.0
[M+K]+	223.98751	140.9
[M+H-H2O]+	168.02161	127.9
[M+HCOO]-	230.02255	151.8
[M+CH3COO]-	244.03820	180.4
[M+Na-2H]-	205.99902	139.0
[M]+	185.02380	137.3
[M]-	185.02490	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe