CID 491771

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

Structural Information

Molecular Formula
C35H26ClN5S
SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C=C(C=C3)Cl)C4=NN(C(=S)N4C5=CC=CC=C5)CN(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C35H26ClN5S/c36-26-21-22-31-30(23-26)32(25-13-5-1-6-14-25)33(37-31)34-38-40(35(42)41(34)29-19-11-4-12-20-29)24-39(27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-23,37H,24H2
InChIKey
ZJGGBCCUXVWNOS-UHFFFAOYSA-N
Compound name
5-(5-chloro-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

583.1597 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.16698 237.6
[M+Na]+ 606.14892 247.6
[M-H]- 582.15242 252.7
[M+NH4]+ 601.19352 240.4
[M+K]+ 622.12286 235.7
[M+H-H2O]+ 566.15696 224.6
[M+HCOO]- 628.15790 247.7
[M+CH3COO]- 642.17355 244.1
[M+Na-2H]- 604.13437 234.4
[M]+ 583.15915 242.1
[M]- 583.16025 242.1
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.