CID 157009950

(+)-8-acetoxycarvone

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC[C@@](CC1=O)(C(=C)C)OC(=O)C
InChI
InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1
InChIKey
GEACSAQGZQDKCB-GFCCVEGCSA-N
Compound name
[(1R)-4-methyl-5-oxo-1-prop-1-en-2-ylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 143.3
[M+Na]+ 231.09916 150.6
[M-H]- 207.10266 147.0
[M+NH4]+ 226.14376 164.4
[M+K]+ 247.07310 149.5
[M+H-H2O]+ 191.10720 138.9
[M+HCOO]- 253.10814 163.3
[M+CH3COO]- 267.12379 187.5
[M+Na-2H]- 229.08461 145.7
[M]+ 208.10939 143.5
[M]- 208.11049 143.5
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.