CID 69992

1,4-bis(chloromethyl)cyclohexane

Structural Information

Molecular Formula

C₈H₁₄Cl₂

SMILES

C1CC(CCC1CCl)CCl

InChI

InChI=1S/C8H14Cl2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6H2

InChIKey

VUBDYLKZHRQEBS-UHFFFAOYSA-N

Compound name

1,4-bis(chloromethyl)cyclohexane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 180.04726 Da
Monoisotopic Mass: 3.1
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]+	181.05454	134.8
[M+Na]+	203.03648	148.0
[M+NH4]+	198.08108	145.3
[M+K]+	219.01042	139.5
[M-H]-	179.03998	137.7
[M+Na-2H]-	201.02193	141.2
[M]+	180.04671	138.1
[M]-	180.04781	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe