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
3
Annotation Hits

19
References

407
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

literature stripe

Patent stripe

patents stripe