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

747
Patents

184.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.153606 141.1
[M+Na]+ 207.135548 147.5
[M-H]- 183.139054 144.6
[M+NH4]+ 202.180153 163.4
[M+K]+ 223.109488 147.1
[M+H-H2O]+ 167.143590 136.8
[M+HCOO]- 229.144531 160.4
[M+CH3COO]- 243.160181 183.7
[M+Na-2H]- 205.120996 144.1
[M]+ 184.14578142 140.1
[M]- 184.14687858 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