PubChemLite - 476483-83-7 (C21H13BrClF2N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)F)F)C4=CC=NC=C4)Cl

InChI

InChI=1S/C21H13BrClF2N5OS/c22-16-9-14(24)10-17(25)19(16)27-18(31)11-32-21-29-28-20(12-5-7-26-8-6-12)30(21)15-3-1-13(23)2-4-15/h1-10H,11H2,(H,27,31)

InChIKey

BUWRBNUPYORBII-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-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]+	535.97538	200.5
[M+Na]+	557.95732	214.7
[M-H]-	533.96082	209.4
[M+NH4]+	553.00192	208.4
[M+K]+	573.93126	198.2
[M+H-H2O]+	517.96536	195.8
[M+HCOO]-	579.96630	208.2
[M+CH3COO]-	593.98195	210.8
[M+Na-2H]-	555.94277	200.6
[M]+	534.96755	222.5
[M]-	534.96865	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.97538

200.5

[M+Na]+

557.95732

214.7

[M-H]-

533.96082

209.4

[M+NH4]+

553.00192

208.4

[M+K]+

573.93126

198.2

[M+H-H2O]+

517.96536

195.8

[M+HCOO]-

579.96630

208.2

[M+CH3COO]-

593.98195

210.8

[M+Na-2H]-

555.94277

200.6

[M]+

534.96755

222.5

[M]-

534.96865

222.5

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

476483-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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