PubChemLite - Chembl199539 (C24H19ClF4N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19ClF4N2O5S/c1-13-7-18(37(34,35)30-2)4-5-20(13)31-22(32)12-36-21-6-3-16(25)11-19(21)23(33)14-8-15(24(27,28)29)10-17(26)9-14/h3-11,30H,12H2,1-2H3,(H,31,32)

InChIKey

KVJCKKKSJAZIHH-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-[3-fluoro-5-(trifluoromethyl)benzoyl]phenoxy]-N-[2-methyl-4-(methylsulfamoyl)phenyl]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]+	559.07118	221.9
[M+Na]+	581.05312	229.5
[M-H]-	557.05662	226.7
[M+NH4]+	576.09772	226.8
[M+K]+	597.02706	222.9
[M+H-H2O]+	541.06116	209.7
[M+HCOO]-	603.06210	228.8
[M+CH3COO]-	617.07775	251.3
[M+Na-2H]-	579.03857	220.6
[M]+	558.06335	225.1
[M]-	558.06445	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.07118

221.9

[M+Na]+

581.05312

229.5

[M-H]-

557.05662

226.7

[M+NH4]+

576.09772

226.8

[M+K]+

597.02706

222.9

[M+H-H2O]+

541.06116

209.7

[M+HCOO]-

603.06210

228.8

[M+CH3COO]-

617.07775

251.3

[M+Na-2H]-

579.03857

220.6

[M]+

558.06335

225.1

[M]-

558.06445

225.1

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

Chembl199539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe