CID 3088135

116989-74-3

Structural Information

Molecular Formula
C23H14Cl2N6S
SMILES
C1=CC=C2C(=C1)N=C3C4=C(C=CC(=C4)Cl)N(C3=N2)CC5=NNC(=S)N5C6=CC=C(C=C6)Cl
InChI
InChI=1S/C23H14Cl2N6S/c24-13-5-8-15(9-6-13)31-20(28-29-23(31)32)12-30-19-10-7-14(25)11-16(19)21-22(30)27-18-4-2-1-3-17(18)26-21/h1-11H,12H2,(H,29,32)
InChIKey
LYZGFXUNAULGFH-UHFFFAOYSA-N
Compound name
3-[(9-chloroindolo[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

476.03778 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.04506 210.1
[M+Na]+ 499.02700 232.1
[M+NH4]+ 494.07160 218.5
[M+K]+ 515.00094 221.7
[M-H]- 475.03050 215.9
[M+Na-2H]- 497.01245 218.8
[M]+ 476.03723 216.3
[M]- 476.03833 216.3
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.