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: 9
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]+	253.21620	166.5
[M+Na]+	275.19814	170.4
[M-H]-	251.20164	165.2
[M+NH4]+	270.24274	183.8
[M+K]+	291.17208	167.1
[M+H-H2O]+	235.20618	160.4
[M+HCOO]-	297.20712	187.2
[M+CH3COO]-	311.22277	198.8
[M+Na-2H]-	273.18359	167.1
[M]+	252.20837	171.8
[M]-	252.20947	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe