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: 3469
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]+	197.153606	145.3
[M+Na]+	219.135548	150.4
[M-H]-	195.139054	148.3
[M+NH4]+	214.180153	164.9
[M+K]+	235.109488	149.3
[M+H-H2O]+	179.143590	140.1
[M+HCOO]-	241.144531	163.4
[M+CH3COO]-	255.160181	187.2
[M+Na-2H]-	217.120996	145.3
[M]+	196.14578142	143.0
[M]-	196.14687858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe