CID 3065969

Brn 5671223

Structural Information

Molecular Formula
C24H17BrN6OS
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C24H17BrN6OS/c1-32-16-9-7-15(8-10-16)31-21(28-29-24(31)33)13-30-20-11-6-14(25)12-17(20)22-23(30)27-19-5-3-2-4-18(19)26-22/h2-12H,13H2,1H3,(H,29,33)
InChIKey
JKAKKUDSNROZEE-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0368 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.04408 211.4
[M+Na]+ 539.02602 221.0
[M+NH4]+ 534.07062 215.1
[M+K]+ 554.99996 218.7
[M-H]- 515.02952 214.7
[M+Na-2H]- 537.01147 215.7
[M]+ 516.03625 213.3
[M]- 516.03735 213.3
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.