CID 15153814

45101-66-4

Structural Information

Molecular Formula

C₁₀H₁₇ClO₂

SMILES

CC(=C)C(=O)OCCCCCCCl

InChI

InChI=1S/C10H17ClO2/c1-9(2)10(12)13-8-6-4-3-5-7-11/h1,3-8H2,2H3

InChIKey

VYJSFGVWWBBFBE-UHFFFAOYSA-N

Compound name

6-chlorohexyl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 204.0917 Da
Monoisotopic Mass: 3.6
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]+	205.098976	146.2
[M+Na]+	227.080918	152.8
[M-H]-	203.084424	146.0
[M+NH4]+	222.125523	166.3
[M+K]+	243.054858	150.0
[M+H-H2O]+	187.088960	142.2
[M+HCOO]-	249.089901	163.2
[M+CH3COO]-	263.105551	186.2
[M+Na-2H]-	225.066366	148.4
[M]+	204.09115142	151.0
[M]-	204.09224858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe