CID 394882

Nsc698973

Structural Information

Molecular Formula
C20H11BrN4O4S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Br)N(C3=N2)S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C20H11BrN4O4S/c21-12-5-10-18-15(11-12)19-20(23-17-4-2-1-3-16(17)22-19)24(18)30(28,29)14-8-6-13(7-9-14)25(26)27/h1-11H
InChIKey
VRCCRKAOXNHONY-UHFFFAOYSA-N
Compound name
9-bromo-6-(4-nitrophenyl)sulfonylindolo[3,2-b]quinoxaline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.96844 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.97572 194.6
[M+Na]+ 504.95766 207.9
[M-H]- 480.96116 204.4
[M+NH4]+ 500.00226 206.6
[M+K]+ 520.93160 191.8
[M+H-H2O]+ 464.96570 196.8
[M+HCOO]- 526.96664 208.5
[M+CH3COO]- 540.98229 222.4
[M+Na-2H]- 502.94311 206.7
[M]+ 481.96789 218.4
[M]- 481.96899 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.