PubChemLite - Chembl199506 (C25H21ClF4N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N(C)C)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)F)C(F)(F)F

InChI

InChI=1S/C25H21ClF4N2O5S/c1-14-8-19(38(35,36)32(2)3)5-6-21(14)31-23(33)13-37-22-7-4-17(26)12-20(22)24(34)15-9-16(25(28,29)30)11-18(27)10-15/h4-12H,13H2,1-3H3,(H,31,33)

InChIKey

ALLQDFMKVJMXSZ-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[4-(dimethylsulfamoyl)-2-methylphenyl]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]+	573.08688	225.2
[M+Na]+	595.06882	232.6
[M-H]-	571.07232	231.3
[M+NH4]+	590.11342	230.2
[M+K]+	611.04276	227.2
[M+H-H2O]+	555.07686	212.8
[M+HCOO]-	617.07780	232.3
[M+CH3COO]-	631.09345	257.0
[M+Na-2H]-	593.05427	223.0
[M]+	572.07905	230.1
[M]-	572.08015	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.08688

225.2

[M+Na]+

595.06882

232.6

[M-H]-

571.07232

231.3

[M+NH4]+

590.11342

230.2

[M+K]+

611.04276

227.2

[M+H-H2O]+

555.07686

212.8

[M+HCOO]-

617.07780

232.3

[M+CH3COO]-

631.09345

257.0

[M+Na-2H]-

593.05427

223.0

[M]+

572.07905

230.1

[M]-

572.08015

230.1

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

Chembl199506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe