CID 27867

Menthyl acetate

Structural Information

Molecular Formula
C12H22O2
SMILES
CC1CCC(C(C1)OC(=O)C)C(C)C
InChI
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
InChIKey
XHXUANMFYXWVNG-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

22
References

16074
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 147.0
[M+Na]+ 221.15121 151.8
[M-H]- 197.15471 150.0
[M+NH4]+ 216.19581 166.6
[M+K]+ 237.12515 151.3
[M+H-H2O]+ 181.15925 141.7
[M+HCOO]- 243.16019 164.9
[M+CH3COO]- 257.17584 188.0
[M+Na-2H]- 219.13666 146.9
[M]+ 198.16144 145.4
[M]- 198.16254 145.4
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