PubChemLite - Chembl386498 (C21H15ClF3N5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C(F)(F)F

InChI

InChI=1S/C21H15ClF3N5O3S2/c22-15-10-13(35(26,32)33)8-9-16(15)27-18(31)11-34-20-29-28-19(21(23,24)25)30(20)17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,27,31)(H2,26,32,33)

InChIKey

UUHZKMQMPNIVHW-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-naphthalen-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]+	542.03298	216.7
[M+Na]+	564.01492	227.7
[M-H]-	540.01842	220.3
[M+NH4]+	559.05952	221.8
[M+K]+	579.98886	218.2
[M+H-H2O]+	524.02296	206.7
[M+HCOO]-	586.02390	218.9
[M+CH3COO]-	600.03955	242.3
[M+Na-2H]-	562.00037	219.2
[M]+	541.02515	220.9
[M]-	541.02625	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.03298

216.7

[M+Na]+

564.01492

227.7

[M-H]-

540.01842

220.3

[M+NH4]+

559.05952

221.8

[M+K]+

579.98886

218.2

[M+H-H2O]+

524.02296

206.7

[M+HCOO]-

586.02390

218.9

[M+CH3COO]-

600.03955

242.3

[M+Na-2H]-

562.00037

219.2

[M]+

541.02515

220.9

[M]-

541.02625

220.9

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

Chembl386498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe