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 208.8
[M+Na]+ 499.02700 225.7
[M-H]- 475.03050 214.3
[M+NH4]+ 494.07160 217.3
[M+K]+ 515.00094 214.3
[M+H-H2O]+ 459.03504 198.6
[M+HCOO]- 521.03598 211.3
[M+CH3COO]- 535.05163 217.4
[M+Na-2H]- 497.01245 208.4
[M]+ 476.03723 217.9
[M]- 476.03833 217.9
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.