CID 21158487

Cis,cis-4-hydroxymuconic semialdehyde

Structural Information

Molecular Formula
C6H6O4
SMILES
C(=C\C(=O)O)\C(=O)/C=C\O
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-LOKDLIDFSA-N
Compound name
(2Z,5Z)-6-hydroxy-4-oxohexa-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.