CID 86592

3,5,7-nonatrien-2-one

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC=CC=CC=CC(=O)C

InChI

InChI=1S/C9H12O/c1-3-4-5-6-7-8-9(2)10/h3-8H,1-2H3

InChIKey

YHVZVLYNHHTMSL-UHFFFAOYSA-N

Compound name

nona-3,5,7-trien-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 136.08882 Da
Monoisotopic Mass: 2.1
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]+	137.09610	129.7
[M+Na]+	159.07804	137.0
[M-H]-	135.08154	129.9
[M+NH4]+	154.12264	151.8
[M+K]+	175.05198	134.6
[M+H-H2O]+	119.08608	125.4
[M+HCOO]-	181.08702	152.7
[M+CH3COO]-	195.10267	173.4
[M+Na-2H]-	157.06349	134.3
[M]+	136.08827	130.0
[M]-	136.08937	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe