PubChemLite - Chembl199409 (C24H17ClF3N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H17ClF3N3O5S/c1-13-6-18(37(30,34)35)3-4-20(13)31-22(32)12-36-21-5-2-17(25)10-19(21)23(33)15-7-14(11-29)8-16(9-15)24(26,27)28/h2-10H,12H2,1H3,(H,31,32)(H2,30,34,35)

InChIKey

UMPSTPLBACSCDI-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-[3-cyano-5-(trifluoromethyl)benzoyl]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]+	552.06028	234.0
[M+Na]+	574.04222	243.2
[M-H]-	550.04572	237.9
[M+NH4]+	569.08682	237.9
[M+K]+	590.01616	236.3
[M+H-H2O]+	534.05026	217.0
[M+HCOO]-	596.05120	238.5
[M+CH3COO]-	610.06685	254.5
[M+Na-2H]-	572.02767	230.6
[M]+	551.05245	231.0
[M]-	551.05355	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.06028

234.0

[M+Na]+

574.04222

243.2

[M-H]-

550.04572

237.9

[M+NH4]+

569.08682

237.9

[M+K]+

590.01616

236.3

[M+H-H2O]+

534.05026

217.0

[M+HCOO]-

596.05120

238.5

[M+CH3COO]-

610.06685

254.5

[M+Na-2H]-

572.02767

230.6

[M]+

551.05245

231.0

[M]-

551.05355

231.0

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

Chembl199409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe