CID 406642

Chembl129173

Structural Information

Molecular Formula
C21H15BrClN3O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H15BrClN3O2S2/c1-12-10-19(18(29)11-15(12)23)30(27,28)26-21-20(13-6-8-14(22)9-7-13)24-16-4-2-3-5-17(16)25-21/h2-11,29H,1H3,(H,25,26)
InChIKey
BEVRGOFZBVSKHW-UHFFFAOYSA-N
Compound name
N-[3-(4-bromophenyl)quinoxalin-2-yl]-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.94775 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.95503 189.0
[M+Na]+ 541.93697 203.5
[M-H]- 517.94047 199.7
[M+NH4]+ 536.98157 199.8
[M+K]+ 557.91091 187.4
[M+H-H2O]+ 501.94501 188.0
[M+HCOO]- 563.94595 193.8
[M+CH3COO]- 577.96160 200.5
[M+Na-2H]- 539.92242 195.6
[M]+ 518.94720 213.4
[M]- 518.94830 213.4
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.