CID 7335

Carvyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC1=CCC(CC1OC(=O)C)C(=C)C

InChI

InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3

InChIKey

YTHRBOFHFYZBRJ-UHFFFAOYSA-N

Compound name

(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1087
Patents: 194.13068 Da
Monoisotopic Mass: 2.6
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]+	195.13796	143.4
[M+Na]+	217.11990	149.5
[M-H]-	193.12340	146.8
[M+NH4]+	212.16450	163.2
[M+K]+	233.09384	148.2
[M+H-H2O]+	177.12794	138.1
[M+HCOO]-	239.12888	163.0
[M+CH3COO]-	253.14453	186.8
[M+Na-2H]-	215.10535	144.4
[M]+	194.13013	142.5
[M]-	194.13123	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe