CID 30248

Dihydrocarvyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC1CCC(CC1OC(=O)C)C(=C)C

InChI

InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3

InChIKey

TUSIZTVSUSBSQI-UHFFFAOYSA-N

Compound name

(2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 3273
Patents: 196.14633 Da
Monoisotopic Mass: 3.5
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]+	197.15361	145.3
[M+Na]+	219.13555	150.4
[M-H]-	195.13905	148.3
[M+NH4]+	214.18015	164.9
[M+K]+	235.10949	149.3
[M+H-H2O]+	179.14359	140.1
[M+HCOO]-	241.14453	163.4
[M+CH3COO]-	255.16018	187.2
[M+Na-2H]-	217.12100	145.3
[M]+	196.14578	143.0
[M]-	196.14688	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe