CID 106917

3,3,5-trimethylcyclohexyl acetate

Structural Information

Molecular Formula
C11H20O2
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C
InChI
InChI=1S/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3
InChIKey
OIVWFAFCHQDCCG-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

796
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 141.1
[M+Na]+ 207.13555 147.5
[M-H]- 183.13905 144.6
[M+NH4]+ 202.18015 163.4
[M+K]+ 223.10949 147.1
[M+H-H2O]+ 167.14359 136.8
[M+HCOO]- 229.14453 160.4
[M+CH3COO]- 243.16018 183.7
[M+Na-2H]- 205.12100 144.1
[M]+ 184.14578 140.1
[M]- 184.14688 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe