CID 381318

Nsc667759

Structural Information

Molecular Formula
C24H18N4O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=NC3=NC4=CC=CC=C4N=C3N=C2OS(=O)(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C24H18N4O6S2/c1-15-7-11-17(12-8-15)35(29,30)33-23-24(34-36(31,32)18-13-9-16(2)10-14-18)28-22-21(27-23)25-19-5-3-4-6-20(19)26-22/h3-14H,1-2H3
InChIKey
CPZKCOVBWFYTQJ-UHFFFAOYSA-N
Compound name
[3-(4-methylphenyl)sulfonyloxypyrazino[2,3-b]quinoxalin-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

522.0668 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.07408 223.2
[M+Na]+ 545.05602 233.9
[M-H]- 521.05952 229.4
[M+NH4]+ 540.10062 225.5
[M+K]+ 561.02996 226.7
[M+H-H2O]+ 505.06406 212.4
[M+HCOO]- 567.06500 229.3
[M+CH3COO]- 581.08065 229.8
[M+Na-2H]- 543.04147 232.2
[M]+ 522.06625 231.8
[M]- 522.06735 231.8
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

patents stripe