PubChemLite - 2-{[5-({[(isopropylanilino)methyl]sulfanyl}methyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methylphenyl)acetamide (C28H31N5OS2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CSCN(C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C28H31N5OS2/c1-21(2)32(23-13-6-4-7-14-23)20-35-18-26-30-31-28(33(26)24-15-8-5-9-16-24)36-19-27(34)29-25-17-11-10-12-22(25)3/h4-17,21H,18-20H2,1-3H3,(H,29,34)

InChIKey

LLXPZTMTJKNTGR-UHFFFAOYSA-N

Compound name

N-(2-methylphenyl)-2-[[4-phenyl-5-[(N-propan-2-ylanilino)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	518.20428	220.3
[M+Na]+	540.18622	225.0
[M-H]-	516.18972	229.6
[M+NH4]+	535.23082	224.7
[M+K]+	556.16016	216.9
[M+H-H2O]+	500.19426	209.3
[M+HCOO]-	562.19520	230.5
[M+CH3COO]-	576.21085	226.5
[M+Na-2H]-	538.17167	217.8
[M]+	517.19645	225.0
[M]-	517.19755	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.20428

220.3

[M+Na]+

540.18622

225.0

[M-H]-

516.18972

229.6

[M+NH4]+

535.23082

224.7

[M+K]+

556.16016

216.9

[M+H-H2O]+

500.19426

209.3

[M+HCOO]-

562.19520

230.5

[M+CH3COO]-

576.21085

226.5

[M+Na-2H]-

538.17167

217.8

[M]+

517.19645

225.0

[M]-

517.19755

225.0

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

2-{[5-({[(isopropylanilino)methyl]sulfanyl}methyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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