CID 3088136

116989-75-4

Structural Information

Molecular Formula
C23H14BrClN6S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC5=NNC(=S)N5C6=CC=C(C=C6)Br
InChI
InChI=1S/C23H14BrClN6S/c24-13-5-8-15(9-6-13)31-20(28-29-23(31)32)12-30-19-10-7-14(25)11-16(19)21-22(30)27-18-4-2-1-3-17(18)26-21/h1-11H,12H2,(H,29,32)
InChIKey
ZAFFPVFMPQTALZ-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-3-[(9-chloroindolo[3,2-b]quinoxalin-6-yl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.98724 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.99452 210.6
[M+Na]+ 542.97646 221.6
[M+NH4]+ 538.02106 215.2
[M+K]+ 558.95040 218.0
[M-H]- 518.97996 214.3
[M+Na-2H]- 540.96191 215.4
[M]+ 519.98669 213.1
[M]- 519.98779 213.1
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.