CID 491744

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

Structural Information

Molecular Formula
C23H17ClN4S
SMILES
CSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C23H17ClN4S/c1-29-23-27-26-22(28(23)17-10-6-3-7-11-17)21-20(15-8-4-2-5-9-15)18-14-16(24)12-13-19(18)25-21/h2-14,25H,1H3
InChIKey
YMQOTHMTBPHTKH-UHFFFAOYSA-N
Compound name
5-chloro-2-(5-methylsulfanyl-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

416.08624 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.09352 198.0
[M+Na]+ 439.07546 211.4
[M-H]- 415.07896 207.3
[M+NH4]+ 434.12006 208.9
[M+K]+ 455.04940 201.1
[M+H-H2O]+ 399.08350 188.3
[M+HCOO]- 461.08444 208.8
[M+CH3COO]- 475.10009 208.1
[M+Na-2H]- 437.06091 196.2
[M]+ 416.08569 203.8
[M]- 416.08679 203.8
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.