CID 394881

Nsc698972

Structural Information

Molecular Formula
C21H14BrN3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)Br)C4=NC5=CC=CC=C5N=C42
InChI
InChI=1S/C21H14BrN3O2S/c1-13-6-9-15(10-7-13)28(26,27)25-19-11-8-14(22)12-16(19)20-21(25)24-18-5-3-2-4-17(18)23-20/h2-12H,1H3
InChIKey
FRTBKOYUODVOMA-UHFFFAOYSA-N
Compound name
9-bromo-6-(4-methylphenyl)sulfonylindolo[3,2-b]quinoxaline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.99902 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.00630 192.9
[M+Na]+ 473.98824 209.6
[M-H]- 449.99174 202.8
[M+NH4]+ 469.03284 207.8
[M+K]+ 489.96218 196.2
[M+H-H2O]+ 433.99628 192.0
[M+HCOO]- 495.99722 206.1
[M+CH3COO]- 510.01287 205.9
[M+Na-2H]- 471.97369 201.0
[M]+ 450.99847 218.7
[M]- 450.99957 218.7
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.