PubChemLite - 5-(5-methoxy-3-phenyl-1h-indol-2-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione (C28H27N5OS)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCCC6

InChI

InChI=1S/C28H27N5OS/c1-34-22-14-15-24-23(18-22)25(20-10-4-2-5-11-20)26(29-24)27-30-32(19-31-16-8-9-17-31)28(35)33(27)21-12-6-3-7-13-21/h2-7,10-15,18,29H,8-9,16-17,19H2,1H3

InChIKey

KSOFOKKWSKTPGX-UHFFFAOYSA-N

Compound name

5-(5-methoxy-3-phenyl-1H-indol-2-yl)-4-phenyl-2-(pyrrolidin-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]+	482.20091	214.1
[M+Na]+	504.18285	224.5
[M-H]-	480.18635	225.7
[M+NH4]+	499.22745	221.6
[M+K]+	520.15679	215.3
[M+H-H2O]+	464.19089	204.3
[M+HCOO]-	526.19183	226.6
[M+CH3COO]-	540.20748	222.3
[M+Na-2H]-	502.16830	206.7
[M]+	481.19308	217.0
[M]-	481.19418	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20091

214.1

[M+Na]+

504.18285

224.5

[M-H]-

480.18635

225.7

[M+NH4]+

499.22745

221.6

[M+K]+

520.15679

215.3

[M+H-H2O]+

464.19089

204.3

[M+HCOO]-

526.19183

226.6

[M+CH3COO]-

540.20748

222.3

[M+Na-2H]-

502.16830

206.7

[M]+

481.19308

217.0

[M]-

481.19418

217.0

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

5-(5-methoxy-3-phenyl-1h-indol-2-yl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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