CID 18613

2,4-hexadienedial

Structural Information

Molecular Formula

C₆H₆O₂

SMILES

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

InChI

InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H

InChIKey

NDCAAPXLWRAESY-UHFFFAOYSA-N

Compound name

hexa-2,4-dienedial

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 66
References: 215
Patents: 110.03678 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]+	111.044056	118.4
[M+Na]+	133.025998	127.0
[M-H]-	109.029504	119.0
[M+NH4]+	128.070603	141.4
[M+K]+	148.999938	125.5
[M+H-H2O]+	93.034040	114.4
[M+HCOO]-	155.034981	143.6
[M+CH3COO]-	169.050631	166.1
[M+Na-2H]-	131.011446	125.8
[M]+	110.03623142	119.7
[M]-	110.03732858	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe