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
4
Annotation Hits

2
References

17762
Patents

126.140854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.148130 127.9
[M+Na]+ 149.130072 134.1
[M-H]- 125.133578 131.3
[M+NH4]+ 144.174677 152.4
[M+K]+ 165.104012 133.3
[M+H-H2O]+ 109.138114 123.7
[M+HCOO]- 171.139055 148.2
[M+CH3COO]- 185.154705 173.3
[M+Na-2H]- 147.115520 133.7
[M]+ 126.14030542 124.2
[M]- 126.14140258 124.2
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