CID 88521

5-chloropentyl acetate

Structural Information

Molecular Formula

C₇H₁₃ClO₂

SMILES

CC(=O)OCCCCCCl

InChI

InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3

InChIKey

ZCYVIAZIVJNAMO-UHFFFAOYSA-N

Compound name

5-chloropentyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 135
Patents: 164.06041 Da
Monoisotopic Mass: 2.2
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	133.6
[M+Na]+	187.049628	141.4
[M-H]-	163.053134	133.7
[M+NH4]+	182.094233	155.3
[M+K]+	203.023568	139.5
[M+H-H2O]+	147.057670	130.0
[M+HCOO]-	209.058611	152.3
[M+CH3COO]-	223.074261	177.3
[M+Na-2H]-	185.035076	138.6
[M]+	164.05986142	138.5
[M]-	164.06095858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe