CID 3065968

Brn 5665277

Structural Information

Molecular Formula
C24H17BrN6S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C24H17BrN6S/c1-14-6-9-16(10-7-14)31-21(28-29-24(31)32)13-30-20-11-8-15(25)12-17(20)22-23(30)27-19-5-3-2-4-18(19)26-22/h2-12H,13H2,1H3,(H,29,32)
InChIKey
JJBAEQGORYXLIS-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.04187 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.04915 207.7
[M+Na]+ 523.03109 217.7
[M+NH4]+ 518.07569 211.9
[M+K]+ 539.00503 215.0
[M-H]- 499.03459 211.3
[M+Na-2H]- 521.01654 212.4
[M]+ 500.04132 209.8
[M]- 500.04242 209.8
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.