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
1
Annotation Hits

0
References

9
Patents

158.02153 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.028806 130.3
[M+Na]+ 181.010748 136.7
[M-H]- 157.014254 126.5
[M+NH4]+ 176.055353 148.6
[M+K]+ 196.984688 135.1
[M+H-H2O]+ 141.018790 126.1
[M+HCOO]- 203.019731 148.5
[M+CH3COO]- 217.035381 167.3
[M+Na-2H]- 178.996196 132.0
[M]+ 158.02098142 128.1
[M]- 158.02207858 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