CID 491743

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

Structural Information

Molecular Formula
C24H19ClN4S
SMILES
CCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C24H19ClN4S/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
UVVIDYQQCUZYOK-UHFFFAOYSA-N
Compound name
5-chloro-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

430.1019 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.10918 202.1
[M+Na]+ 453.09112 215.0
[M-H]- 429.09462 211.2
[M+NH4]+ 448.13572 212.4
[M+K]+ 469.06506 204.5
[M+H-H2O]+ 413.09916 192.2
[M+HCOO]- 475.10010 212.5
[M+CH3COO]- 489.11575 211.7
[M+Na-2H]- 451.07657 199.8
[M]+ 430.10135 208.2
[M]- 430.10245 208.2
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.