CID 79031

3,3,5-trimethylcyclohexene

Structural Information

Molecular Formula
C9H16
SMILES
CC1CC=CC(C1)(C)C
InChI
InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3
InChIKey
GQVLBFQEABXQDC-UHFFFAOYSA-N
Compound name
3,3,5-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

208
Patents

124.1252 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 125.7
[M+Na]+ 147.114418 132.9
[M-H]- 123.117924 129.5
[M+NH4]+ 142.159023 150.4
[M+K]+ 163.088358 132.0
[M+H-H2O]+ 107.122460 121.5
[M+HCOO]- 169.123401 147.5
[M+CH3COO]- 183.139051 172.9
[M+Na-2H]- 145.099866 132.5
[M]+ 124.12465142 123.4
[M]- 124.12574858 123.4
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