PubChemLite - N'-[(e)-[1,1'-biphenyl]-4-ylmethylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C33H31N5OS)

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=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H31N5OS/c1-33(2,3)28-20-18-27(19-21-28)31-36-37-32(38(31)29-12-8-5-9-13-29)40-23-30(39)35-34-22-24-14-16-26(17-15-24)25-10-6-4-7-11-25/h4-22H,23H2,1-3H3,(H,35,39)/b34-22+

InChIKey

PTHRJMHUPXMQGY-PPOKSSTKSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)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]+	546.23218	235.6
[M+Na]+	568.21412	240.8
[M-H]-	544.21762	248.2
[M+NH4]+	563.25872	237.9
[M+K]+	584.18806	231.5
[M+H-H2O]+	528.22216	222.1
[M+HCOO]-	590.22310	250.5
[M+CH3COO]-	604.23875	241.4
[M+Na-2H]-	566.19957	235.3
[M]+	545.22435	237.9
[M]-	545.22545	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.23218

235.6

[M+Na]+

568.21412

240.8

[M-H]-

544.21762

248.2

[M+NH4]+

563.25872

237.9

[M+K]+

584.18806

231.5

[M+H-H2O]+

528.22216

222.1

[M+HCOO]-

590.22310

250.5

[M+CH3COO]-

604.23875

241.4

[M+Na-2H]-

566.19957

235.3

[M]+

545.22435

237.9

[M]-

545.22545

237.9

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

N'-[(e)-[1,1'-biphenyl]-4-ylmethylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe