CID 56975

95896-12-1

Structural Information

Molecular Formula
C6H7N3O6S2
SMILES
C1=NN=C(S1)NC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H7N3O6S2/c10-4(8-6-9-7-2-16-6)1-3(5(11)12)17(13,14)15/h2-3H,1H2,(H,11,12)(H,8,9,10)(H,13,14,15)
InChIKey
QHYFAPXQQNWKPA-UHFFFAOYSA-N
Compound name
4-oxo-2-sulfo-4-(1,3,4-thiadiazol-2-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.97763 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.98491 156.7
[M+Na]+ 303.96685 162.8
[M-H]- 279.97035 154.9
[M+NH4]+ 299.01145 169.6
[M+K]+ 319.94079 160.0
[M+H-H2O]+ 263.97489 150.6
[M+HCOO]- 325.97583 164.8
[M+CH3COO]- 339.99148 188.0
[M+Na-2H]- 301.95230 157.4
[M]+ 280.97708 158.8
[M]- 280.97818 158.8
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.