CID 3013896

1,3,3-trimethylcyclohexene

Structural Information

Molecular Formula
C9H16
SMILES
CC1=CC(CCC1)(C)C
InChI
InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h7H,4-6H2,1-3H3
InChIKey
FFIDVTCKFVYQCZ-UHFFFAOYSA-N
Compound name
1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

645
Patents

124.1252 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.13248 125.7
[M+Na]+ 147.11442 132.9
[M-H]- 123.11792 129.5
[M+NH4]+ 142.15902 150.4
[M+K]+ 163.08836 132.0
[M+H-H2O]+ 107.12246 121.5
[M+HCOO]- 169.12340 147.5
[M+CH3COO]- 183.13905 172.9
[M+Na-2H]- 145.09987 132.5
[M]+ 124.12465 123.4
[M]- 124.12575 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