PubChemLite - 5-(5-bromo-3-phenyl-1h-indol-2-yl)-2-[(diphenylamino)methyl]-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione (C35H26BrN5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(NC3=C2C=C(C=C3)Br)C4=NN(C(=S)N4C5=CC=CC=C5)CN(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C35H26BrN5S/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

DDUAPGASOCFMAI-UHFFFAOYSA-N

Compound name

5-(5-bromo-3-phenyl-1H-indol-2-yl)-4-phenyl-2-[(N-phenylanilino)methyl]-1,2,4-triazole-3-thione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	628.11653	233.8
[M+Na]+	650.09847	244.8
[M-H]-	626.10197	250.9
[M+NH4]+	645.14307	238.6
[M+K]+	666.07241	229.8
[M+H-H2O]+	610.10651	230.1
[M+HCOO]-	672.10745	247.0
[M+CH3COO]-	686.12310	242.2
[M+Na-2H]-	648.08392	232.8
[M]+	627.10870	253.4
[M]-	627.10980	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.11653

233.8

[M+Na]+

650.09847

244.8

[M-H]-

626.10197

250.9

[M+NH4]+

645.14307

238.6

[M+K]+

666.07241

229.8

[M+H-H2O]+

610.10651

230.1

[M+HCOO]-

672.10745

247.0

[M+CH3COO]-

686.12310

242.2

[M+Na-2H]-

648.08392

232.8

[M]+

627.10870

253.4

[M]-

627.10980

253.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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