CID 173536

Pseudo-damascone

Structural Information

Molecular Formula

C₁₄H₂₄O

SMILES

CCCCC(=O)C1=C(CCCC1(C)C)C

InChI

InChI=1S/C14H24O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h5-10H2,1-4H3

InChIKey

HEMHFUODSZBALC-UHFFFAOYSA-N

Compound name

1-(2,6,6-trimethylcyclohexen-1-yl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 208.18271 Da
Monoisotopic Mass: 4.0
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]+	209.189986	149.4
[M+Na]+	231.171928	155.5
[M-H]-	207.175434	152.6
[M+NH4]+	226.216533	170.8
[M+K]+	247.145868	153.6
[M+H-H2O]+	191.179970	144.6
[M+HCOO]-	253.180911	168.9
[M+CH3COO]-	267.196561	191.0
[M+Na-2H]-	229.157376	151.7
[M]+	208.18216142	149.5
[M]-	208.18325858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe