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 203.1
[M+Na]+ 523.03109 221.0
[M-H]- 499.03459 212.3
[M+NH4]+ 518.07569 214.0
[M+K]+ 539.00503 205.3
[M+H-H2O]+ 483.03913 202.2
[M+HCOO]- 545.04007 214.0
[M+CH3COO]- 559.05572 214.5
[M+Na-2H]- 521.01654 205.6
[M]+ 500.04132 227.3
[M]- 500.04242 227.3
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.