PubChemLite - Schembl5624632 (C25H22ClN3O5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC(=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)C#N

InChI

InChI=1S/C25H22ClN3O5S/c1-3-16-9-17(13-27)11-18(10-16)25(31)21-12-19(26)4-7-23(21)34-14-24(30)29-22-6-5-20(8-15(22)2)35(28,32)33/h4-12H,3,14H2,1-2H3,(H,29,30)(H2,28,32,33)

InChIKey

QFWMOBTZLSDHSX-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-cyano-5-ethylbenzoyl)phenoxy]-N-(2-methyl-4-sulfamoylphenyl)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]+	512.10414	233.6
[M+Na]+	534.08608	242.5
[M-H]-	510.08958	241.1
[M+NH4]+	529.13068	239.2
[M+K]+	550.06002	235.5
[M+H-H2O]+	494.09412	218.7
[M+HCOO]-	556.09506	241.9
[M+CH3COO]-	570.11071	250.5
[M+Na-2H]-	532.07153	229.9
[M]+	511.09631	234.2
[M]-	511.09741	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.10414

233.6

[M+Na]+

534.08608

242.5

[M-H]-

510.08958

241.1

[M+NH4]+

529.13068

239.2

[M+K]+

550.06002

235.5

[M+H-H2O]+

494.09412

218.7

[M+HCOO]-

556.09506

241.9

[M+CH3COO]-

570.11071

250.5

[M+Na-2H]-

532.07153

229.9

[M]+

511.09631

234.2

[M]-

511.09741

234.2

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

Schembl5624632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe