PubChemLite - 2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(1-methyl-1h-pyrrol-2-yl)methylidene]acetohydrazide (C26H28N6OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=CC=CN4C

InChI

InChI=1S/C26H28N6OS/c1-26(2,3)20-14-12-19(13-15-20)24-29-30-25(32(24)21-9-6-5-7-10-21)34-18-23(33)28-27-17-22-11-8-16-31(22)4/h5-17H,18H2,1-4H3,(H,28,33)/b27-17+

InChIKey

SSNLBASLTFNUFF-WPWMEQJKSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]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]+	473.21181	217.2
[M+Na]+	495.19375	225.6
[M-H]-	471.19725	228.1
[M+NH4]+	490.23835	224.5
[M+K]+	511.16769	218.2
[M+H-H2O]+	455.20179	206.3
[M+HCOO]-	517.20273	234.8
[M+CH3COO]-	531.21838	225.7
[M+Na-2H]-	493.17920	215.8
[M]+	472.20398	223.4
[M]-	472.20508	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21181

217.2

[M+Na]+

495.19375

225.6

[M-H]-

471.19725

228.1

[M+NH4]+

490.23835

224.5

[M+K]+

511.16769

218.2

[M+H-H2O]+

455.20179

206.3

[M+HCOO]-

517.20273

234.8

[M+CH3COO]-

531.21838

225.7

[M+Na-2H]-

493.17920

215.8

[M]+

472.20398

223.4

[M]-

472.20508

223.4

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-methyl-1h-pyrrol-2-yl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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