PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-[2-(trifluoromethyl)phenyl]methylidene]acetohydrazide (C24H17BrF3N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC=CC=C3C(F)(F)F)C4=CC=C(C=C4)Br

InChI

InChI=1S/C24H17BrF3N5OS/c25-18-12-10-16(11-13-18)22-31-32-23(33(22)19-7-2-1-3-8-19)35-15-21(34)30-29-14-17-6-4-5-9-20(17)24(26,27)28/h1-14H,15H2,(H,30,34)/b29-14+

InChIKey

XUORTDMAWLCAQR-IPPBACCNSA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]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]+	560.03621	214.4
[M+Na]+	582.01815	225.1
[M-H]-	558.02165	223.5
[M+NH4]+	577.06275	221.4
[M+K]+	597.99209	209.3
[M+H-H2O]+	542.02619	207.7
[M+HCOO]-	604.02713	226.6
[M+CH3COO]-	618.04278	223.2
[M+Na-2H]-	580.00360	215.9
[M]+	559.02838	232.6
[M]-	559.02948	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.03621

214.4

[M+Na]+

582.01815

225.1

[M-H]-

558.02165

223.5

[M+NH4]+

577.06275

221.4

[M+K]+

597.99209

209.3

[M+H-H2O]+

542.02619

207.7

[M+HCOO]-

604.02713

226.6

[M+CH3COO]-

618.04278

223.2

[M+Na-2H]-

580.00360

215.9

[M]+

559.02838

232.6

[M]-

559.02948

232.6

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

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-[2-(trifluoromethyl)phenyl]methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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