CID 15755823

57018-53-8

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC/C=C/C=C/C=C/C=O

InChI

InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+

InChIKey

XHDSWFFUGPJMMN-ARQDATDDSA-N

Compound name

(2E,4E,6E)-nona-2,4,6-trienal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 123
Patents: 136.08882 Da
Monoisotopic Mass: 2.3
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	129.4
[M+Na]+	159.07804	136.9
[M-H]-	135.08154	129.5
[M+NH4]+	154.12264	151.5
[M+K]+	175.05198	134.1
[M+H-H2O]+	119.08608	125.0
[M+HCOO]-	181.08702	153.4
[M+CH3COO]-	195.10267	172.7
[M+Na-2H]-	157.06349	135.2
[M]+	136.08827	130.3
[M]-	136.08937	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe