CID 25253231

Dtxsid30724681

Structural Information

Molecular Formula
C8H9NO9S
SMILES
C1CC(=O)N(C1=O)C(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C8H9NO9S/c10-4-1-2-5(11)9(4)8(7(14)15,3-6(12)13)19(16,17)18/h1-3H2,(H,12,13)(H,14,15)(H,16,17,18)
InChIKey
XFZBTGPQLXCZFR-UHFFFAOYSA-N
Compound name
2-(2,5-dioxopyrrolidin-1-yl)-2-sulfobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3031
Patents

294.99982 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.00710 156.4
[M+Na]+ 317.98904 162.2
[M-H]- 293.99254 154.6
[M+NH4]+ 313.03364 169.5
[M+K]+ 333.96298 161.2
[M+H-H2O]+ 277.99708 152.4
[M+HCOO]- 339.99802 165.8
[M+CH3COO]- 354.01367 187.9
[M+Na-2H]- 315.97449 157.5
[M]+ 294.99927 158.2
[M]- 295.00037 158.2
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.