CID 59854

104388-91-2

Structural Information

Molecular Formula
C9H7N3O5S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)N)SC(=N2)NC(=O)C(=O)O
InChI
InChI=1S/C9H7N3O5S2/c10-19(16,17)4-1-2-5-6(3-4)18-9(11-5)12-7(13)8(14)15/h1-3H,(H,14,15)(H2,10,16,17)(H,11,12,13)
InChIKey
PPUXJBOTXZYULM-UHFFFAOYSA-N
Compound name
2-oxo-2-[(6-sulfamoyl-1,3-benzothiazol-2-yl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.98273 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.99001 161.4
[M+Na]+ 323.97195 170.4
[M-H]- 299.97545 163.3
[M+NH4]+ 319.01655 176.8
[M+K]+ 339.94589 165.9
[M+H-H2O]+ 283.97999 156.0
[M+HCOO]- 345.98093 173.6
[M+CH3COO]- 359.99658 197.2
[M+Na-2H]- 321.95740 165.1
[M]+ 300.98218 164.9
[M]- 300.98328 164.9
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.