CID 491755

5-(5-methyl-3-phenyl-1h-indol-2-yl)-4-phenyl-2-(1-piperidinylmethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula
C29H29N5S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCCCC6
InChI
InChI=1S/C29H29N5S/c1-21-15-16-25-24(19-21)26(22-11-5-2-6-12-22)27(30-25)28-31-33(20-32-17-9-4-10-18-32)29(35)34(28)23-13-7-3-8-14-23/h2-3,5-8,11-16,19,30H,4,9-10,17-18,20H2,1H3
InChIKey
ZWHVLZUJRDKVCK-UHFFFAOYSA-N
Compound name
5-(5-methyl-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.21436 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.22164 216.7
[M+Na]+ 502.20358 226.0
[M-H]- 478.20708 226.5
[M+NH4]+ 497.24818 222.0
[M+K]+ 518.17752 214.7
[M+H-H2O]+ 462.21162 205.0
[M+HCOO]- 524.21256 226.0
[M+CH3COO]- 538.22821 223.4
[M+Na-2H]- 500.18903 210.9
[M]+ 479.21381 215.7
[M]- 479.21491 215.7
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.