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

65
Patents

180.04726 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05454 137.5
[M+Na]+ 203.03648 144.2
[M-H]- 179.03998 139.5
[M+NH4]+ 198.08108 158.7
[M+K]+ 219.01042 139.7
[M+H-H2O]+ 163.04452 133.8
[M+HCOO]- 225.04546 148.3
[M+CH3COO]- 239.06111 179.4
[M+Na-2H]- 201.02193 141.2
[M]+ 180.04671 135.8
[M]- 180.04781 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.