CID 8347

Vetiveryl acetate

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C

InChI

InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3

InChIKey

UAVFEMBKDRODDE-UHFFFAOYSA-N

Compound name

(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2911
Patents: 262.19327 Da
Monoisotopic Mass: 3.6
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]+	263.20055	159.3
[M+Na]+	285.18249	163.8
[M-H]-	261.18599	164.6
[M+NH4]+	280.22709	178.3
[M+K]+	301.15643	164.6
[M+H-H2O]+	245.19053	155.5
[M+HCOO]-	307.19147	175.8
[M+CH3COO]-	321.20712	201.9
[M+Na-2H]-	283.16794	156.4
[M]+	262.19272	155.8
[M]-	262.19382	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe