CID 3065967

Brn 5662419

Structural Information

Molecular Formula
C23H15BrN6S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C23H15BrN6S/c24-14-10-11-19-16(12-14)21-22(26-18-9-5-4-8-17(18)25-21)29(19)13-20-27-28-23(31)30(20)15-6-2-1-3-7-15/h1-12H,13H2,(H,28,31)
InChIKey
VSAMQOYOKLLXOK-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.02625 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.03353 197.4
[M+Na]+ 509.01547 215.1
[M-H]- 485.01897 206.5
[M+NH4]+ 504.06007 208.6
[M+K]+ 524.98941 199.6
[M+H-H2O]+ 469.02351 196.5
[M+HCOO]- 531.02445 208.8
[M+CH3COO]- 545.04010 209.0
[M+Na-2H]- 507.00092 201.2
[M]+ 486.02570 221.0
[M]- 486.02680 221.0
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.