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

390
Patents

142.02661 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03389 126.8
[M+Na]+ 165.01583 133.9
[M-H]- 141.01933 124.4
[M+NH4]+ 160.06043 146.7
[M+K]+ 180.98977 132.2
[M+H-H2O]+ 125.02387 122.6
[M+HCOO]- 187.02481 147.3
[M+CH3COO]- 201.04046 166.6
[M+Na-2H]- 163.00128 130.4
[M]+ 142.02606 125.7
[M]- 142.02716 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