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 173.1
[M+Na]+ 360.02944 178.8
[M-H]- 336.03294 172.5
[M+NH4]+ 355.07404 185.0
[M+K]+ 376.00338 176.0
[M+H-H2O]+ 320.03748 166.5
[M+HCOO]- 382.03842 181.4
[M+CH3COO]- 396.05407 202.4
[M+Na-2H]- 358.01489 172.0
[M]+ 337.03967 178.8
[M]- 337.04077 178.8
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.