CID 79227

3-methylbutyl chloroacetate

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

CC(C)CCOC(=O)CCl

InChI

InChI=1S/C7H13ClO2/c1-6(2)3-4-10-7(9)5-8/h6H,3-5H2,1-2H3

InChIKey

UZQBACINTKFBSX-UHFFFAOYSA-N

Compound name

3-methylbutyl 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 164.06041 Da
Monoisotopic Mass: 2.3
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]+	165.06769	132.9
[M+Na]+	187.04963	143.5
[M+NH4]+	182.09423	140.8
[M+K]+	203.02357	138.1
[M-H]-	163.05313	131.9
[M+Na-2H]-	185.03508	136.3
[M]+	164.05986	134.2
[M]-	164.06096	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe