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
3
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]+ 222.990706 141.3
[M+Na]+ 244.972648 147.4
[M-H]- 220.976154 137.4
[M+NH4]+ 240.017253 157.0
[M+K]+ 260.946588 144.9
[M+H-H2O]+ 204.980690 137.0
[M+HCOO]- 266.981631 153.2
[M+CH3COO]- 280.997281 174.4
[M+Na-2H]- 242.958096 141.7
[M]+ 221.98288142 142.2
[M]- 221.98397858 142.2
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.