PubChemLite - N'-[(e)-(5-bromo-2-fluorophenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C27H25BrFN5OS)

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=C(C=CC(=C4)Br)F

InChI

InChI=1S/C27H25BrFN5OS/c1-27(2,3)20-11-9-18(10-12-20)25-32-33-26(34(25)22-7-5-4-6-8-22)36-17-24(35)31-30-16-19-15-21(28)13-14-23(19)29/h4-16H,17H2,1-3H3,(H,31,35)/b30-16+

InChIKey

FMWSJUYNULINED-OKCVXOCRSA-N

Compound name

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-phenyl-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]+	566.10198	220.7
[M+Na]+	588.08392	230.7
[M-H]-	564.08742	232.2
[M+NH4]+	583.12852	227.8
[M+K]+	604.05786	215.5
[M+H-H2O]+	548.09196	215.4
[M+HCOO]-	610.09290	233.8
[M+CH3COO]-	624.10855	229.7
[M+Na-2H]-	586.06937	221.3
[M]+	565.09415	241.9
[M]-	565.09525	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.10198

220.7

[M+Na]+

588.08392

230.7

[M-H]-

564.08742

232.2

[M+NH4]+

583.12852

227.8

[M+K]+

604.05786

215.5

[M+H-H2O]+

548.09196

215.4

[M+HCOO]-

610.09290

233.8

[M+CH3COO]-

624.10855

229.7

[M+Na-2H]-

586.06937

221.3

[M]+

565.09415

241.9

[M]-

565.09525

241.9

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

N'-[(e)-(5-bromo-2-fluorophenyl)methylidene]-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