CID 3018075

Butyl 6-chlorohexanoate

Structural Information

Molecular Formula

C₁₀H₁₉ClO₂

SMILES

CCCCOC(=O)CCCCCCl

InChI

InChI=1S/C10H19ClO2/c1-2-3-9-13-10(12)7-5-4-6-8-11/h2-9H2,1H3

InChIKey

ZWBAKKBXJFZDLB-UHFFFAOYSA-N

Compound name

butyl 6-chlorohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 206.10736 Da
Monoisotopic Mass: 3.0
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]+	207.114636	147.7
[M+Na]+	229.096578	154.2
[M-H]-	205.100084	147.3
[M+NH4]+	224.141183	167.8
[M+K]+	245.070518	151.5
[M+H-H2O]+	189.104620	143.4
[M+HCOO]-	251.105561	165.4
[M+CH3COO]-	265.121211	186.3
[M+Na-2H]-	227.082026	151.0
[M]+	206.10681142	153.8
[M]-	206.10790858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe