CID 404443

Chembl128856

Structural Information

Molecular Formula
C21H15ClN4O4S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H15ClN4O4S2/c1-12-9-19(18(31)11-15(12)22)32(29,30)25-21-20(13-5-4-6-14(10-13)26(27)28)23-16-7-2-3-8-17(16)24-21/h2-11,31H,1H3,(H,24,25)
InChIKey
NLFDRVQQKIFDQW-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-[3-(3-nitrophenyl)quinoxalin-2-yl]-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.02234 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.02962 205.6
[M+Na]+ 509.01156 213.1
[M-H]- 485.01506 213.2
[M+NH4]+ 504.05616 211.1
[M+K]+ 524.98550 200.6
[M+H-H2O]+ 469.01960 200.6
[M+HCOO]- 531.02054 211.7
[M+CH3COO]- 545.03619 229.3
[M+Na-2H]- 506.99701 212.8
[M]+ 486.02179 208.9
[M]- 486.02289 208.9
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.