CID 491733

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

Structural Information

Molecular Formula
C25H22N4S
SMILES
CCSC1=NN=C(N1C2=CC=CC=C2)C3=C(C4=C(N3)C=CC(=C4)C)C5=CC=CC=C5
InChI
InChI=1S/C25H22N4S/c1-3-30-25-28-27-24(29(25)19-12-8-5-9-13-19)23-22(18-10-6-4-7-11-18)20-16-17(2)14-15-21(20)26-23/h4-16,26H,3H2,1-2H3
InChIKey
ILTDMXMZJMSWCC-UHFFFAOYSA-N
Compound name
2-(5-ethylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)-5-methyl-3-phenyl-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.15652 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.16380 199.3
[M+Na]+ 433.14574 211.3
[M-H]- 409.14924 208.6
[M+NH4]+ 428.19034 209.6
[M+K]+ 449.11968 201.4
[M+H-H2O]+ 393.15378 189.5
[M+HCOO]- 455.15472 214.2
[M+CH3COO]- 469.17037 209.1
[M+Na-2H]- 431.13119 197.2
[M]+ 410.15597 203.6
[M]- 410.15707 203.6
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.