CID 6365145

(e)-4-oxohex-2-enal

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CCC(=O)/C=C/C=O

InChI

InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+

InChIKey

GVKYFODEMNCLGS-ONEGZZNKSA-N

Compound name

(E)-4-oxohex-2-enal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 16
References: 182
Patents: 112.05243 Da
Monoisotopic Mass: 0.1
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]+	113.05971	120.2
[M+Na]+	135.04165	128.2
[M-H]-	111.04515	120.8
[M+NH4]+	130.08625	143.1
[M+K]+	151.01559	127.7
[M+H-H2O]+	95.049690	116.1
[M+HCOO]-	157.05063	144.2
[M+CH3COO]-	171.06628	168.5
[M+Na-2H]-	133.02710	126.3
[M]+	112.05188	121.6
[M]-	112.05298	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe