PubChemLite - 5-(5-bromo-3-phenyl-1h-indol-2-yl)-4-phenyl-2-(1-piperidinylmethyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione (C28H26BrN5S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Br)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C28H26BrN5S/c29-21-14-15-24-23(18-21)25(20-10-4-1-5-11-20)26(30-24)27-31-33(19-32-16-8-3-9-17-32)28(35)34(27)22-12-6-2-7-13-22/h1-2,4-7,10-15,18,30H,3,8-9,16-17,19H2

InChIKey

LZEVCFLZNMAASQ-UHFFFAOYSA-N

Compound name

5-(5-bromo-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(piperidin-1-ylmethyl)-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]+	544.11653	214.2
[M+Na]+	566.09847	226.2
[M-H]-	542.10197	226.5
[M+NH4]+	561.14307	221.8
[M+K]+	582.07241	210.6
[M+H-H2O]+	526.10651	211.7
[M+HCOO]-	588.10745	223.0
[M+CH3COO]-	602.12310	223.3
[M+Na-2H]-	564.08392	211.2
[M]+	543.10870	231.4
[M]-	543.10980	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.11653

214.2

[M+Na]+

566.09847

226.2

[M-H]-

542.10197

226.5

[M+NH4]+

561.14307

221.8

[M+K]+

582.07241

210.6

[M+H-H2O]+

526.10651

211.7

[M+HCOO]-

588.10745

223.0

[M+CH3COO]-

602.12310

223.3

[M+Na-2H]-

564.08392

211.2

[M]+

543.10870

231.4

[M]-

543.10980

231.4

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)-4-phenyl-2-(1-piperidinylmethyl)-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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