PubChemLite - Chembl386576 (C22H17ClF3N5O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C2=CC=CC=C21)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C22H17ClF3N5O4S2/c1-35-18-9-8-17(13-4-2-3-5-14(13)18)31-20(22(24,25)26)29-30-21(31)36-11-19(32)28-16-7-6-12(10-15(16)23)37(27,33)34/h2-10H,11H2,1H3,(H,28,32)(H2,27,33,34)

InChIKey

KEYYCIHSQBZXJD-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(4-methoxynaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]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]+	572.04353	224.1
[M+Na]+	594.02547	234.6
[M-H]-	570.02897	227.7
[M+NH4]+	589.07007	228.0
[M+K]+	609.99941	225.9
[M+H-H2O]+	554.03351	213.9
[M+HCOO]-	616.03445	226.0
[M+CH3COO]-	630.05010	248.5
[M+Na-2H]-	592.01092	226.0
[M]+	571.03570	230.1
[M]-	571.03680	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.04353

224.1

[M+Na]+

594.02547

234.6

[M-H]-

570.02897

227.7

[M+NH4]+

589.07007

228.0

[M+K]+

609.99941

225.9

[M+H-H2O]+

554.03351

213.9

[M+HCOO]-

616.03445

226.0

[M+CH3COO]-

630.05010

248.5

[M+Na-2H]-

592.01092

226.0

[M]+

571.03570

230.1

[M]-

571.03680

230.1

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

Chembl386576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe