CID 52982818

1206247-78-0

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

COC(=O)CC1=NC=CC(=C1)Cl

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)5-7-4-6(9)2-3-10-7/h2-4H,5H2,1H3

InChIKey

LMJHAYBLKNGEFV-UHFFFAOYSA-N

Compound name

methyl 2-(4-chloropyridin-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 185.02435 Da
Monoisotopic Mass: 1.3
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	133.8
[M+Na]+	208.01357	143.4
[M-H]-	184.01707	136.3
[M+NH4]+	203.05817	153.4
[M+K]+	223.98751	140.6
[M+H-H2O]+	168.02161	128.2
[M+HCOO]-	230.02255	152.5
[M+CH3COO]-	244.03820	179.2
[M+Na-2H]-	205.99902	140.3
[M]+	185.02380	137.6
[M]-	185.02490	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe