CID 471786

Chembl169942

Structural Information

Molecular Formula
C21H14N4O3S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)S(=O)(=O)NC4=NC5=CC=CC=C5N=C4
InChI
InChI=1S/C21H14N4O3S2/c26-21-16-5-1-4-8-19(16)29-25(21)14-9-11-15(12-10-14)30(27,28)24-20-13-22-17-6-2-3-7-18(17)23-20/h1-13H,(H,23,24)
InChIKey
IUUYINVCXZRHOV-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzothiazol-2-yl)-N-quinoxalin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.05072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.05800 198.8
[M+Na]+ 457.03994 211.4
[M-H]- 433.04344 207.4
[M+NH4]+ 452.08454 208.7
[M+K]+ 473.01388 202.9
[M+H-H2O]+ 417.04798 190.7
[M+HCOO]- 479.04892 210.7
[M+CH3COO]- 493.06457 208.5
[M+Na-2H]- 455.02539 205.7
[M]+ 434.05017 204.8
[M]- 434.05127 204.8
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.