CID 54675756

2-hydroxymuconate

Structural Information

Molecular Formula

C₆H₆O₅

SMILES

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

InChI

InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b3-1-,4-2+

InChIKey

JBEBGTMCZIGUTK-HSFFGMMNSA-N

Compound name

(2E,4Z)-2-hydroxyhexa-2,4-dienedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 155
Patents: 158.02153 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]+	159.02881	130.3
[M+Na]+	181.01075	136.7
[M-H]-	157.01425	126.5
[M+NH4]+	176.05535	148.6
[M+K]+	196.98469	135.1
[M+H-H2O]+	141.01879	126.1
[M+HCOO]-	203.01973	148.5
[M+CH3COO]-	217.03538	167.3
[M+Na-2H]-	178.99620	132.0
[M]+	158.02098	128.1
[M]-	158.02208	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe