CID 491759

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

Structural Information

Molecular Formula
C36H29N5S
SMILES
CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C36H29N5S/c1-26-22-23-32-31(24-26)33(27-14-6-2-7-15-27)34(37-32)35-38-40(36(42)41(35)30-20-12-5-13-21-30)25-39(28-16-8-3-9-17-28)29-18-10-4-11-19-29/h2-24,37H,25H2,1H3
InChIKey
MBCMTRUBHFNURD-UHFFFAOYSA-N
Compound name
5-(5-methyl-3-phenyl-1H-indol-2-yl)-4-phenyl-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.21436 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.22164 234.8
[M+Na]+ 586.20358 243.7
[M-H]- 562.20708 250.1
[M+NH4]+ 581.24818 237.5
[M+K]+ 602.17752 232.2
[M+H-H2O]+ 546.21162 222.0
[M+HCOO]- 608.21256 249.1
[M+CH3COO]- 622.22821 241.3
[M+Na-2H]- 584.18903 231.6
[M]+ 563.21381 237.0
[M]- 563.21491 237.0
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.