PubChemLite - 477318-66-4 (C22H16BrF2N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)F)F)C4=CC=NC=C4

InChI

InChI=1S/C22H16BrF2N5OS/c1-13-2-4-16(5-3-13)30-21(14-6-8-26-9-7-14)28-29-22(30)32-12-19(31)27-20-17(23)10-15(24)11-18(20)25/h2-11H,12H2,1H3,(H,27,31)

InChIKey

JIABLMMFCBWQPE-UHFFFAOYSA-N

Compound name

N-(2-bromo-4,6-difluorophenyl)-2-[[4-(4-methylphenyl)-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]+	516.02998	201.8
[M+Na]+	538.01192	214.9
[M-H]-	514.01542	210.7
[M+NH4]+	533.05652	209.6
[M+K]+	553.98586	199.1
[M+H-H2O]+	498.01996	196.7
[M+HCOO]-	560.02090	213.5
[M+CH3COO]-	574.03655	211.9
[M+Na-2H]-	535.99737	201.5
[M]+	515.02215	222.0
[M]-	515.02325	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.02998

201.8

[M+Na]+

538.01192

214.9

[M-H]-

514.01542

210.7

[M+NH4]+

533.05652

209.6

[M+K]+

553.98586

199.1

[M+H-H2O]+

498.01996

196.7

[M+HCOO]-

560.02090

213.5

[M+CH3COO]-

574.03655

211.9

[M+Na-2H]-

535.99737

201.5

[M]+

515.02215

222.0

[M]-

515.02325

222.0

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

477318-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe