CID 56985

95896-18-7

Structural Information

Molecular Formula
C10H15N3O6S2
SMILES
CCCC1=NN=C(S1)NC(=O)CC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C10H15N3O6S2/c1-3-4-8-12-13-10(20-8)11-7(14)5-6(9(15)19-2)21(16,17)18/h6H,3-5H2,1-2H3,(H,11,13,14)(H,16,17,18)
InChIKey
WGFOFLTUNKFZDF-UHFFFAOYSA-N
Compound name
1-methoxy-1,4-dioxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.04022 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04750 174.7
[M+Na]+ 360.02944 178.8
[M+NH4]+ 355.07404 177.1
[M+K]+ 376.00338 176.7
[M-H]- 336.03294 170.2
[M+Na-2H]- 358.01489 173.5
[M]+ 337.03967 174.1
[M]- 337.04077 174.1
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.