CID 54675763

3-hydroxy-cis,cis-muconic acid

Structural Information

Molecular Formula
C6H6O5
SMILES
C(=C\C(=O)O)\C(=C/C(=O)O)\O
InChI
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+
InChIKey
DLKZGMNZEDNHKO-BXTBVDPRSA-N
Compound name
(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

158.02153 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe