CID 56983

95896-16-5

Structural Information

Molecular Formula
C10H15N3O6S2
SMILES
CCCCC1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H15N3O6S2/c1-2-3-4-8-12-13-10(20-8)11-7(14)5-6(9(15)16)21(17,18)19/h6H,2-5H2,1H3,(H,15,16)(H,11,13,14)(H,17,18,19)
InChIKey
RQDZLVAEDMKESM-UHFFFAOYSA-N
Compound name
4-[(5-butyl-1,3,4-thiadiazol-2-yl)amino]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.04022 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04750 172.6
[M+Na]+ 360.02944 177.7
[M-H]- 336.03294 170.5
[M+NH4]+ 355.07404 183.6
[M+K]+ 376.00338 174.1
[M+H-H2O]+ 320.03748 166.2
[M+HCOO]- 382.03842 179.4
[M+CH3COO]- 396.05407 200.9
[M+Na-2H]- 358.01489 171.2
[M]+ 337.03967 176.5
[M]- 337.04077 176.5
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.