CID 5283383

9,12-octadecadienal

Structural Information

Molecular Formula

C₁₈H₃₂O

SMILES

CCCCC/C=C/C/C=C/CCCCCCCC=O

InChI

InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+

InChIKey

HXLZULGRVFOIDK-AVQMFFATSA-N

Compound name

(9E,12E)-octadeca-9,12-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 431
Patents: 264.24533 Da
Monoisotopic Mass: 6.5
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]+	265.252606	171.9
[M+Na]+	287.234548	175.2
[M-H]-	263.238054	170.1
[M+NH4]+	282.279153	188.8
[M+K]+	303.208488	170.5
[M+H-H2O]+	247.242590	165.5
[M+HCOO]-	309.243531	192.6
[M+CH3COO]-	323.259181	201.6
[M+Na-2H]-	285.219996	172.7
[M]+	264.24478142	177.0
[M]-	264.24587858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe