CID 106818

67801-27-8

Structural Information

Molecular Formula
C12H22O2
SMILES
CC1CCC(C(C1C)COC(=O)C)C
InChI
InChI=1S/C12H22O2/c1-8-5-6-9(2)12(10(8)3)7-14-11(4)13/h8-10,12H,5-7H2,1-4H3
InChIKey
YHSAULCEFFMJLK-UHFFFAOYSA-N
Compound name
(2,3,6-trimethylcyclohexyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

198.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 146.2
[M+Na]+ 221.15121 152.2
[M-H]- 197.15471 149.4
[M+NH4]+ 216.19581 166.2
[M+K]+ 237.12515 151.2
[M+H-H2O]+ 181.15925 141.0
[M+HCOO]- 243.16019 165.1
[M+CH3COO]- 257.17584 188.4
[M+Na-2H]- 219.13666 146.7
[M]+ 198.16144 145.6
[M]- 198.16254 145.6
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

No patent data available for this compound.