CID 69366

Chloromethyl acetate

Structural Information

Molecular Formula

SMILES

CC(=O)OCCl

InChI

InChI=1S/C3H5ClO2/c1-3(5)6-2-4/h2H2,1H3

InChIKey

SMJYMSAPPGLBAR-UHFFFAOYSA-N

Compound name

chloromethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1928
Patents: 107.99781 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]+	109.00509	114.6
[M+Na]+	130.98703	124.0
[M-H]-	106.99053	115.5
[M+NH4]+	126.03163	138.5
[M+K]+	146.96097	123.2
[M+H-H2O]+	90.995070	111.8
[M+HCOO]-	152.99601	134.6
[M+CH3COO]-	167.01166	165.3
[M+Na-2H]-	128.97248	121.8
[M]+	107.99726	118.0
[M]-	107.99836	118.0

Literature stripe

literature stripe

Patent stripe

patents stripe