CID 61780

Perillyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=C)C1CCC(=CC1)COC(=O)C

InChI

InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3

InChIKey

WTXBCFKGCNWPLS-UHFFFAOYSA-N

Compound name

(4-prop-1-en-2-ylcyclohexen-1-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 415
Patents: 194.13068 Da
Monoisotopic Mass: 2.7
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]+	195.13796	144.7
[M+Na]+	217.11990	149.8
[M-H]-	193.12340	147.6
[M+NH4]+	212.16450	164.1
[M+K]+	233.09384	148.5
[M+H-H2O]+	177.12794	139.0
[M+HCOO]-	239.12888	164.2
[M+CH3COO]-	253.14453	185.6
[M+Na-2H]-	215.10535	146.2
[M]+	194.13013	143.4
[M]-	194.13123	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe