CID 3065979

Brn 5667993

Structural Information

Molecular Formula
C23H14BrClN6S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Br)N(C3=N2)CC5=NNC(=S)N5C6=CC=C(C=C6)Cl
InChI
InChI=1S/C23H14BrClN6S/c24-13-5-10-19-16(11-13)21-22(27-18-4-2-1-3-17(18)26-21)30(19)12-20-28-29-23(32)31(20)15-8-6-14(25)7-9-15/h1-11H,12H2,(H,29,32)
InChIKey
YUSZYIYUUMWNAT-UHFFFAOYSA-N
Compound name
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-chlorophenyl)-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 202.3
[M+Na]+ 542.97646 221.4
[M-H]- 518.97996 211.4
[M+NH4]+ 538.02106 213.3
[M+K]+ 558.95040 205.3
[M+H-H2O]+ 502.98450 201.3
[M+HCOO]- 564.98544 209.2
[M+CH3COO]- 579.00109 213.8
[M+Na-2H]- 540.96191 205.1
[M]+ 519.98669 228.1
[M]- 519.98779 228.1
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.