CID 5280366

2-hydroxymuconic semialdehyde

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C(=C/C(=O)C(=O)O)\C=C\O

InChI

InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/b3-1+,4-2+

InChIKey

MTOBWJUHQXQURZ-ZPUQHVIOSA-N

Compound name

(3E,5E)-6-hydroxy-2-oxohexa-3,5-dienoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 378
Patents: 142.02661 Da
Monoisotopic Mass: 0.2
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]+	143.03389	129.2
[M+Na]+	165.01583	137.3
[M+NH4]+	160.06043	134.2
[M+K]+	180.98977	134.3
[M-H]-	141.01933	125.2
[M+Na-2H]-	163.00128	129.9
[M]+	142.02606	128.5
[M]-	142.02716	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe