PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-1-(4-pyridinyl)ethylidene]acetohydrazide (C27H28N6OS)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C)/C4=CC=NC=C4

InChI

InChI=1S/C27H28N6OS/c1-19(20-14-16-28-17-15-20)29-30-24(34)18-35-26-32-31-25(33(26)23-8-6-5-7-9-23)21-10-12-22(13-11-21)27(2,3)4/h5-17H,18H2,1-4H3,(H,30,34)/b29-19+

InChIKey

YHSHCEISHIQWQK-VUTHCHCSSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]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]+	485.21181	219.0
[M+Na]+	507.19375	224.6
[M-H]-	483.19725	228.1
[M+NH4]+	502.23835	222.9
[M+K]+	523.16769	217.0
[M+H-H2O]+	467.20179	206.7
[M+HCOO]-	529.20273	232.7
[M+CH3COO]-	543.21838	225.7
[M+Na-2H]-	505.17920	219.2
[M]+	484.20398	221.9
[M]-	484.20508	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21181

219.0

[M+Na]+

507.19375

224.6

[M-H]-

483.19725

228.1

[M+NH4]+

502.23835

222.9

[M+K]+

523.16769

217.0

[M+H-H2O]+

467.20179

206.7

[M+HCOO]-

529.20273

232.7

[M+CH3COO]-

543.21838

225.7

[M+Na-2H]-

505.17920

219.2

[M]+

484.20398

221.9

[M]-

484.20508

221.9

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

2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-1-(4-pyridinyl)ethylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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