CID 5280981

3-sulfomuconate

Structural Information

Molecular Formula
C6H6O7S
SMILES
C(=C\C(=O)O)\C(=C/C(=O)O)\S(=O)(=O)O
InChI
InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/b2-1-,4-3+
InChIKey
WEJLTUKIYDTEKT-BXTBVDPRSA-N
Compound name
(2E,4Z)-3-sulfohexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

221.98343 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99071 145.9
[M+Na]+ 244.97265 150.4
[M+NH4]+ 240.01725 148.0
[M+K]+ 260.94659 149.3
[M-H]- 220.97615 138.4
[M+Na-2H]- 242.95810 143.1
[M]+ 221.98288 143.9
[M]- 221.98398 143.9
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.