CID 1893730

956958-53-5

Structural Information

Molecular Formula
C21H16N6O2S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4
InChI
InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
InChIKey
MQMKRQLTIWPEDM-UHFFFAOYSA-N
Compound name
N-[3-(2,1,3-benzothiadiazol-5-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

219
Patents

448.0776 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08488 198.7
[M+Na]+ 471.06682 210.6
[M-H]- 447.07032 206.0
[M+NH4]+ 466.11142 206.6
[M+K]+ 487.04076 201.5
[M+H-H2O]+ 431.07486 190.3
[M+HCOO]- 493.07580 210.0
[M+CH3COO]- 507.09145 207.6
[M+Na-2H]- 469.05227 207.0
[M]+ 448.07705 203.9
[M]- 448.07815 203.9
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

patents stripe