CID 462938

4-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide

Structural Information

Molecular Formula
C13H10N2O3S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C13H10N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19-15/h1-8H,(H2,14,17,18)
InChIKey
PYQLEJVBSUYVJC-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

306.01328 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02056 166.4
[M+Na]+ 329.00250 179.1
[M-H]- 305.00600 173.6
[M+NH4]+ 324.04710 183.4
[M+K]+ 344.97644 172.4
[M+H-H2O]+ 289.01054 160.6
[M+HCOO]- 351.01148 181.4
[M+CH3COO]- 365.02713 179.0
[M+Na-2H]- 326.98795 170.5
[M]+ 306.01273 171.3
[M]- 306.01383 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe