CID 471766

Chembl354765

Structural Information

Molecular Formula
C17H12N4O3S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)S(=O)(=O)NC4=NC=CC=N4
InChI
InChI=1S/C17H12N4O3S2/c22-16-14-4-1-2-5-15(14)25-21(16)12-6-8-13(9-7-12)26(23,24)20-17-18-10-3-11-19-17/h1-11H,(H,18,19,20)
InChIKey
MVDHSKWXTPNMFX-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzothiazol-2-yl)-N-pyrimidin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.0351 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04238 186.2
[M+Na]+ 407.02432 198.7
[M-H]- 383.02782 194.3
[M+NH4]+ 402.06892 197.2
[M+K]+ 422.99826 190.8
[M+H-H2O]+ 367.03236 178.3
[M+HCOO]- 429.03330 199.6
[M+CH3COO]- 443.04895 196.9
[M+Na-2H]- 405.00977 192.0
[M]+ 384.03455 191.5
[M]- 384.03565 191.5
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

No patent data available for this compound.