CID 35363

1,1,2-trimethylcyclohexane

Structural Information

Molecular Formula
C9H18
SMILES
CC1CCCCC1(C)C
InChI
InChI=1S/C9H18/c1-8-6-4-5-7-9(8,2)3/h8H,4-7H2,1-3H3
InChIKey
MEBONNVPKOBPEA-UHFFFAOYSA-N
Compound name
1,1,2-trimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9685
Patents

126.140854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.14813 129.2
[M+Na]+ 149.13007 141.1
[M+NH4]+ 144.17468 140.9
[M+K]+ 165.10401 132.1
[M-H]- 125.13358 132.4
[M+Na-2H]- 147.11552 136.8
[M]+ 126.14031 132.0
[M]- 126.14140 132.0
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