PubChemLite - 5-(5-methyl-3-phenyl-1h-indol-2-yl)-2-(4-morpholinylmethyl)-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione (C28H27N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C4=NN(C(=S)N4C5=CC=CC=C5)CN6CCOCC6

InChI

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

InChIKey

RSVDJPXUSNMWEO-UHFFFAOYSA-N

Compound name

5-(5-methyl-3-phenyl-1H-indol-2-yl)-2-(morpholin-4-ylmethyl)-4-phenyl-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	215.5
[M+Na]+	504.18285	225.4
[M-H]-	480.18635	226.1
[M+NH4]+	499.22745	219.4
[M+K]+	520.15679	216.0
[M+H-H2O]+	464.19089	204.4
[M+HCOO]-	526.19183	224.5
[M+CH3COO]-	540.20748	222.7
[M+Na-2H]-	502.16830	210.2
[M]+	481.19308	215.9
[M]-	481.19418	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20091

215.5

[M+Na]+

504.18285

225.4

[M-H]-

480.18635

226.1

[M+NH4]+

499.22745

219.4

[M+K]+

520.15679

216.0

[M+H-H2O]+

464.19089

204.4

[M+HCOO]-

526.19183

224.5

[M+CH3COO]-

540.20748

222.7

[M+Na-2H]-

502.16830

210.2

[M]+

481.19308

215.9

[M]-

481.19418

215.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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