PubChemLite - Schembl2941813 (C24H18BrClFN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C)NC(=O)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C24H18BrClFN3O5S/c1-13-7-16(24(32)30-36(2,33)34)4-6-20(13)29-21(31)10-15-3-5-19(25)23(22(15)27)35-18-9-14(12-28)8-17(26)11-18/h3-9,11H,10H2,1-2H3,(H,29,31)(H,30,32)

InChIKey

DIKPPEZIQIEZDC-UHFFFAOYSA-N

Compound name

4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-methyl-N-methylsulfonylbenzamide

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]+	593.98958	226.2
[M+Na]+	615.97152	238.3
[M-H]-	591.97502	233.8
[M+NH4]+	611.01612	232.9
[M+K]+	631.94546	223.8
[M+H-H2O]+	575.97956	215.9
[M+HCOO]-	637.98050	234.7
[M+CH3COO]-	651.99615	255.6
[M+Na-2H]-	613.95697	224.6
[M]+	592.98175	242.8
[M]-	592.98285	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.98958

226.2

[M+Na]+

615.97152

238.3

[M-H]-

591.97502

233.8

[M+NH4]+

611.01612

232.9

[M+K]+

631.94546

223.8

[M+H-H2O]+

575.97956

215.9

[M+HCOO]-

637.98050

234.7

[M+CH3COO]-

651.99615

255.6

[M+Na-2H]-

613.95697

224.6

[M]+

592.98175

242.8

[M]-

592.98285

242.8

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

Schembl2941813

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe