CID 368537

Nsc639616

Structural Information

Molecular Formula
C7H10O9S2
SMILES
C1COS(=O)(=O)C(=C(CCC(=O)O)O)S(=O)(=O)O1
InChI
InChI=1S/C7H10O9S2/c8-5(1-2-6(9)10)7-17(11,12)15-3-4-16-18(7,13)14/h8H,1-4H2,(H,9,10)
InChIKey
NTIJLEYEJKRHEJ-UHFFFAOYSA-N
Compound name
4-hydroxy-4-(2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepan-3-ylidene)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.97662 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.98390 151.6
[M+Na]+ 324.96584 154.2
[M-H]- 300.96934 153.2
[M+NH4]+ 320.01044 164.1
[M+K]+ 340.93978 159.1
[M+H-H2O]+ 284.97388 147.6
[M+HCOO]- 346.97482 157.0
[M+CH3COO]- 360.99047 190.0
[M+Na-2H]- 322.95129 155.2
[M]+ 301.97607 151.7
[M]- 301.97717 151.7
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.