CID 44256584

3-oxo-9z-hexadecenal

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

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

InChI

InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17/h7-8,15H,2-6,9-14H2,1H3/b8-7-

InChIKey

IILYOAZJRNNBKP-FPLPWBNLSA-N

Compound name

(Z)-3-oxohexadec-9-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 252.20892 Da
Monoisotopic Mass: 4.9
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]+	253.216196	166.5
[M+Na]+	275.198138	170.4
[M-H]-	251.201644	165.2
[M+NH4]+	270.242743	183.8
[M+K]+	291.172078	167.1
[M+H-H2O]+	235.206180	160.4
[M+HCOO]-	297.207121	187.2
[M+CH3COO]-	311.222771	198.8
[M+Na-2H]-	273.183586	167.1
[M]+	252.20837142	171.8
[M]-	252.20946858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe