CID 18309

1,1,3-trimethylcyclohexane

Structural Information

Molecular Formula
C9H18
SMILES
CC1CCCC(C1)(C)C
InChI
InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3
InChIKey
PYOLJOJPIPCRDP-UHFFFAOYSA-N
Compound name
1,1,3-trimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

10334
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 127.9
[M+Na]+ 149.13007 134.1
[M-H]- 125.13358 131.3
[M+NH4]+ 144.17468 152.4
[M+K]+ 165.10401 133.3
[M+H-H2O]+ 109.13811 123.7
[M+HCOO]- 171.13906 148.2
[M+CH3COO]- 185.15470 173.3
[M+Na-2H]- 147.11552 133.7
[M]+ 126.14031 124.2
[M]- 126.14140 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