CID 9543171

Cis,cis-4-hydroxymuconic semialdehyde

Structural Information

Molecular Formula
C6H6O4
SMILES
C(=C\C(=O)O)\C(=O)C=CO
InChI
InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,7H,(H,9,10)/b2-1-,4-3?
InChIKey
RJJITLLPAKUQGB-VTHKMWABSA-N
Compound name
(2Z)-6-hydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4
Patents

142.02661 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.033886 126.8
[M+Na]+ 165.015828 133.9
[M-H]- 141.019334 124.4
[M+NH4]+ 160.060433 146.7
[M+K]+ 180.989768 132.2
[M+H-H2O]+ 125.023870 122.6
[M+HCOO]- 187.024811 147.3
[M+CH3COO]- 201.040461 166.6
[M+Na-2H]- 163.001276 130.4
[M]+ 142.02606142 125.7
[M]- 142.02715858 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.