CID 116699

1-(2,2,6-trimethylcyclohexyl)-3-hexanol

Structural Information

Molecular Formula
C15H30O
SMILES
CCCC(CCC1C(CCCC1(C)C)C)O
InChI
InChI=1S/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3
InChIKey
BVDMQAQCEBGIJR-UHFFFAOYSA-N
Compound name
1-(2,2,6-trimethylcyclohexyl)hexan-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3927
Patents

226.22966 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.23694 158.6
[M+Na]+ 249.21888 162.5
[M-H]- 225.22238 159.7
[M+NH4]+ 244.26348 178.5
[M+K]+ 265.19282 160.2
[M+H-H2O]+ 209.22692 153.8
[M+HCOO]- 271.22786 174.4
[M+CH3COO]- 285.24351 192.7
[M+Na-2H]- 247.20433 158.7
[M]+ 226.22911 156.3
[M]- 226.23021 156.3
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