CID 1713001

Nerylacetone

Structural Information

Molecular Formula

C₁₃H₂₂O

SMILES

CC(=CCC/C(=C\CCC(=O)C)/C)C

InChI

InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChIKey

HNZUNIKWNYHEJJ-XFXZXTDPSA-N

Compound name

(5Z)-6,10-dimethylundeca-5,9-dien-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 96
References: 6836
Patents: 194.16707 Da
Monoisotopic Mass: 3.7
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]+	195.17435	150.1
[M+Na]+	217.15629	154.9
[M-H]-	193.15979	149.6
[M+NH4]+	212.20089	169.7
[M+K]+	233.13023	152.9
[M+H-H2O]+	177.16433	145.1
[M+HCOO]-	239.16527	169.6
[M+CH3COO]-	253.18092	188.8
[M+Na-2H]-	215.14174	149.9
[M]+	194.16652	151.3
[M]-	194.16762	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe