PubChemLite - N'-[(e)-(5-bromo-2-thienyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C25H24BrN5OS2)

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(S4)Br

InChI

InChI=1S/C25H24BrN5OS2/c1-25(2,3)18-11-9-17(10-12-18)23-29-30-24(31(23)19-7-5-4-6-8-19)33-16-22(32)28-27-15-20-13-14-21(26)34-20/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+

InChIKey

CEHSTBMFDUNLSN-JFLMPSFJSA-N

Compound name

N-[(E)-(5-bromothiophen-2-yl)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]+	554.06783	207.7
[M+Na]+	576.04977	220.3
[M-H]-	552.05327	221.6
[M+NH4]+	571.09437	218.4
[M+K]+	592.02371	205.6
[M+H-H2O]+	536.05781	206.0
[M+HCOO]-	598.05875	220.7
[M+CH3COO]-	612.07440	218.9
[M+Na-2H]-	574.03522	208.8
[M]+	553.06000	232.2
[M]-	553.06110	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.06783

207.7

[M+Na]+

576.04977

220.3

[M-H]-

552.05327

221.6

[M+NH4]+

571.09437

218.4

[M+K]+

592.02371

205.6

[M+H-H2O]+

536.05781

206.0

[M+HCOO]-

598.05875

220.7

[M+CH3COO]-

612.07440

218.9

[M+Na-2H]-

574.03522

208.8

[M]+

553.06000

232.2

[M]-

553.06110

232.2

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-thienyl)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