CID 538920

8-acetoxycarvotanacetone

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC1=CCC(CC1=O)C(C)(C)OC(=O)C

InChI

InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3

InChIKey

FTCAQUBXEGKQTD-UHFFFAOYSA-N

Compound name

2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 210.1256 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.13288	147.3
[M+Na]+	233.11482	157.7
[M+NH4]+	228.15942	154.4
[M+K]+	249.08876	153.2
[M-H]-	209.11832	147.5
[M+Na-2H]-	231.10027	151.1
[M]+	210.12505	148.7
[M]-	210.12615	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe