CID 13881949

Chloromethyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₈H₁₃ClO₂

SMILES

C1CCC(CC1)C(=O)OCCl

InChI

InChI=1S/C8H13ClO2/c9-6-11-8(10)7-4-2-1-3-5-7/h7H,1-6H2

InChIKey

ZFYFSEXLXRFOLD-UHFFFAOYSA-N

Compound name

chloromethyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 176.06041 Da
Monoisotopic Mass: 2.9
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]+	177.067686	136.5
[M+Na]+	199.049628	142.0
[M-H]-	175.053134	139.1
[M+NH4]+	194.094233	157.1
[M+K]+	215.023568	139.9
[M+H-H2O]+	159.057670	131.8
[M+HCOO]-	221.058611	152.1
[M+CH3COO]-	235.074261	176.6
[M+Na-2H]-	197.035076	140.5
[M]+	176.05986142	135.1
[M]-	176.06095858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe