CID 53421273

Ethyl 5-chloro-3,3-dimethylpentanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₂

SMILES

CCOC(=O)CC(C)(C)CCCl

InChI

InChI=1S/C9H17ClO2/c1-4-12-8(11)7-9(2,3)5-6-10/h4-7H2,1-3H3

InChIKey

ZDPWQLGEPYDHGV-UHFFFAOYSA-N

Compound name

ethyl 5-chloro-3,3-dimethylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.0917 Da
Monoisotopic Mass: 2.6
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]+	193.098976	142.6
[M+Na]+	215.080918	150.0
[M-H]-	191.084424	142.8
[M+NH4]+	210.125523	163.4
[M+K]+	231.054858	148.0
[M+H-H2O]+	175.088960	139.2
[M+HCOO]-	237.089901	159.2
[M+CH3COO]-	251.105551	183.6
[M+Na-2H]-	213.066366	147.2
[M]+	192.09115142	147.9
[M]-	192.09224858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.