CID 491728

5-bromo-2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1h-indole

Structural Information

Molecular Formula
C24H19BrN4S
SMILES
CCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C24H19BrN4S/c1-2-30-24-28-27-23(29(24)18-11-7-4-8-12-18)22-21(16-9-5-3-6-10-16)19-15-17(25)13-14-20(19)26-22/h3-15,26H,2H2,1H3
InChIKey
DCBHDOSTCIBVPJ-UHFFFAOYSA-N
Compound name
5-bromo-2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0514 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.05868 197.5
[M+Na]+ 497.04062 212.3
[M-H]- 473.04412 209.3
[M+NH4]+ 492.08522 209.7
[M+K]+ 513.01456 197.3
[M+H-H2O]+ 457.04866 196.2
[M+HCOO]- 519.04960 211.4
[M+CH3COO]- 533.06525 209.4
[M+Na-2H]- 495.02607 198.0
[M]+ 474.05085 219.9
[M]- 474.05195 219.9
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.