CID 96529

1,2,4-trivinylcyclohexane

Structural Information

Molecular Formula
C12H18
SMILES
C=CC1CCC(C(C1)C=C)C=C
InChI
InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2
InChIKey
KTRQRAQRHBLCSQ-UHFFFAOYSA-N
Compound name
1,2,4-tris(ethenyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

4560
Patents

162.14085 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.148126 137.0
[M+Na]+ 185.130068 142.8
[M-H]- 161.133574 139.9
[M+NH4]+ 180.174673 158.0
[M+K]+ 201.104008 139.2
[M+H-H2O]+ 145.138110 131.9
[M+HCOO]- 207.139051 156.8
[M+CH3COO]- 221.154701 181.2
[M+Na-2H]- 183.115516 139.5
[M]+ 162.14030142 132.4
[M]- 162.14139858 132.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe