CID 3065963

Brn 5662412

Structural Information

Molecular Formula
C24H17ClN6S
SMILES
CC1=CC=C(C=C1)N2C(=NNC2=S)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53
InChI
InChI=1S/C24H17ClN6S/c1-14-6-9-16(10-7-14)31-21(28-29-24(31)32)13-30-20-5-3-2-4-17(20)22-23(30)27-18-11-8-15(25)12-19(18)26-22/h2-12H,13H2,1H3,(H,29,32)
InChIKey
NRUQMKPHZMDIGJ-UHFFFAOYSA-N
Compound name
3-[(2-chloroindolo[2,3-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

456.0924 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09968 209.2
[M+Na]+ 479.08162 225.8
[M-H]- 455.08512 215.5
[M+NH4]+ 474.12622 218.1
[M+K]+ 495.05556 214.0
[M+H-H2O]+ 439.08966 199.3
[M+HCOO]- 501.09060 216.5
[M+CH3COO]- 515.10625 218.3
[M+Na-2H]- 477.06707 209.1
[M]+ 456.09185 217.6
[M]- 456.09295 217.6
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.