PubChemLite - N'-[(e)-(5-bromo-2-fluorophenyl)methylidene]-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide (C24H18BrClFN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=C(C=CC(=C3)Br)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H18BrClFN5OS/c1-15-2-9-20(10-3-15)32-23(16-4-7-19(26)8-5-16)30-31-24(32)34-14-22(33)29-28-13-17-12-18(25)6-11-21(17)27/h2-13H,14H2,1H3,(H,29,33)/b28-13+

InChIKey

APQZUHBGQZOYHF-XODNFHPESA-N

Compound name

N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-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]+	558.01608	211.7
[M+Na]+	579.99802	224.3
[M-H]-	556.00152	223.5
[M+NH4]+	575.04262	220.2
[M+K]+	595.97196	207.8
[M+H-H2O]+	540.00606	206.8
[M+HCOO]-	602.00700	222.8
[M+CH3COO]-	616.02265	221.9
[M+Na-2H]-	577.98347	211.8
[M]+	557.00825	235.2
[M]-	557.00935	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.01608

211.7

[M+Na]+

579.99802

224.3

[M-H]-

556.00152

223.5

[M+NH4]+

575.04262

220.2

[M+K]+

595.97196

207.8

[M+H-H2O]+

540.00606

206.8

[M+HCOO]-

602.00700

222.8

[M+CH3COO]-

616.02265

221.9

[M+Na-2H]-

577.98347

211.8

[M]+

557.00825

235.2

[M]-

557.00935

235.2

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-fluorophenyl)methylidene]-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe