PubChemLite - 5-(5-chloro-3-phenyl-1h-indol-2-yl)-2-(4-morpholinylmethyl)-4-phenyl-2,4-dihydro-3h-1,2,4-triazole-3-thione (C27H24ClN5OS)

Structural Information

Molecular Formula

SMILES

C1COCCN1CN2C(=S)N(C(=N2)C3=C(C4=C(N3)C=CC(=C4)Cl)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C27H24ClN5OS/c28-20-11-12-23-22(17-20)24(19-7-3-1-4-8-19)25(29-23)26-30-32(18-31-13-15-34-16-14-31)27(35)33(26)21-9-5-2-6-10-21/h1-12,17,29H,13-16,18H2

InChIKey

ARDUFCCOHLDGBC-UHFFFAOYSA-N

Compound name

5-(5-chloro-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]+	502.14628	218.3
[M+Na]+	524.12822	229.1
[M-H]-	500.13172	228.8
[M+NH4]+	519.17282	222.3
[M+K]+	540.10216	219.3
[M+H-H2O]+	484.13626	206.9
[M+HCOO]-	546.13720	223.0
[M+CH3COO]-	560.15285	225.4
[M+Na-2H]-	522.11367	212.9
[M]+	501.13845	220.6
[M]-	501.13955	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.14628

218.3

[M+Na]+

524.12822

229.1

[M-H]-

500.13172

228.8

[M+NH4]+

519.17282

222.3

[M+K]+

540.10216

219.3

[M+H-H2O]+

484.13626

206.9

[M+HCOO]-

546.13720

223.0

[M+CH3COO]-

560.15285

225.4

[M+Na-2H]-

522.11367

212.9

[M]+

501.13845

220.6

[M]-

501.13955

220.6

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

5-(5-chloro-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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