CID 5283311

3-hexenedial

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C(/C=C/CC=O)C=O

InChI

InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-2,5-6H,3-4H2/b2-1+

InChIKey

ZDJQEPWXARFGAE-OWOJBTEDSA-N

Compound name

(E)-hex-3-enedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 112.05243 Da
Monoisotopic Mass: -0.3
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]+	113.059706	119.9
[M+Na]+	135.041648	128.1
[M-H]-	111.045154	120.3
[M+NH4]+	130.086253	142.8
[M+K]+	151.015588	127.1
[M+H-H2O]+	95.049690	115.7
[M+HCOO]-	157.050631	144.9
[M+CH3COO]-	171.066281	167.7
[M+Na-2H]-	133.027096	127.3
[M]+	112.05188142	122.0
[M]-	112.05297858	122.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe