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

2
Annotation Hits: 0
References: 42
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]+	165.067686	133.5
[M+Na]+	187.049628	141.1
[M-H]-	163.053134	133.8
[M+NH4]+	182.094233	155.3
[M+K]+	203.023568	139.6
[M+H-H2O]+	147.057670	130.0
[M+HCOO]-	209.058611	151.3
[M+CH3COO]-	223.074261	178.2
[M+Na-2H]-	185.035076	137.3
[M]+	164.05986142	137.9
[M]-	164.06095858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe