PubChemLite - 2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-chloro-6-fluorophenyl)methylidene]acetohydrazide (C23H16BrClFN5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Br

InChI

InChI=1S/C23H16BrClFN5OS/c24-16-11-9-15(10-12-16)22-29-30-23(31(22)17-5-2-1-3-6-17)33-14-21(32)28-27-13-18-19(25)7-4-8-20(18)26/h1-13H,14H2,(H,28,32)/b27-13+

InChIKey

NRACXSLKYLVJHM-UVHMKAGCSA-N

Compound name

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-chloro-6-fluorophenyl)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]+	544.00044	206.5
[M+Na]+	565.98238	218.9
[M-H]-	541.98588	218.3
[M+NH4]+	561.02698	215.4
[M+K]+	581.95632	202.6
[M+H-H2O]+	525.99042	201.8
[M+HCOO]-	587.99136	218.1
[M+CH3COO]-	602.00701	217.0
[M+Na-2H]-	563.96783	207.9
[M]+	542.99261	229.4
[M]-	542.99371	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.00044

206.5

[M+Na]+

565.98238

218.9

[M-H]-

541.98588

218.3

[M+NH4]+

561.02698

215.4

[M+K]+

581.95632

202.6

[M+H-H2O]+

525.99042

201.8

[M+HCOO]-

587.99136

218.1

[M+CH3COO]-

602.00701

217.0

[M+Na-2H]-

563.96783

207.9

[M]+

542.99261

229.4

[M]-

542.99371

229.4

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

2-{[5-(4-bromophenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(2-chloro-6-fluorophenyl)methylidene]acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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