CID 91819885

A sulfo-aldehyde intermediate

Structural Information

Molecular Formula
C6H6O7S
SMILES
C(=C/C(=O)S(=O)(=O)O)\C=C(\C(=O)O)/O
InChI
InChI=1S/C6H6O7S/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h1-3,7H,(H,9,10)(H,11,12,13)/b3-1+,4-2-
InChIKey
XURSKQIDYVYXMT-TZFCGSKZSA-N
Compound name
(2Z,4E)-2-hydroxy-6-oxo-6-sulfohexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

221.98343 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99071 141.6
[M+Na]+ 244.97265 147.8
[M-H]- 220.97615 137.7
[M+NH4]+ 240.01725 157.4
[M+K]+ 260.94659 145.3
[M+H-H2O]+ 204.98069 137.2
[M+HCOO]- 266.98163 153.4
[M+CH3COO]- 280.99728 173.7
[M+Na-2H]- 242.95810 141.9
[M]+ 221.98288 142.3
[M]- 221.98398 142.3
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.