PubChemLite - Schembl2871529 (C23H22ClFN4O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CC4=NSC(=N4)Cl)S(=O)(=O)C

InChI

InChI=1S/C23H22ClFN4O5S2/c1-12(2)33-18-9-15-17(10-16(18)29(36(4,31)32)11-19-27-23(24)35-28-19)34-21(20(15)22(30)26-3)13-5-7-14(25)8-6-13/h5-10,12H,11H2,1-4H3,(H,26,30)

InChIKey

REXKWLLAJYQAPP-UHFFFAOYSA-N

Compound name

6-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-1-benzofuran-3-carboxamide

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]+	553.07771	227.4
[M+Na]+	575.05965	237.0
[M-H]-	551.06315	238.1
[M+NH4]+	570.10425	235.0
[M+K]+	591.03359	233.3
[M+H-H2O]+	535.06769	220.7
[M+HCOO]-	597.06863	234.3
[M+CH3COO]-	611.08428	250.2
[M+Na-2H]-	573.04510	225.7
[M]+	552.06988	240.6
[M]-	552.07098	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.07771

227.4

[M+Na]+

575.05965

237.0

[M-H]-

551.06315

238.1

[M+NH4]+

570.10425

235.0

[M+K]+

591.03359

233.3

[M+H-H2O]+

535.06769

220.7

[M+HCOO]-

597.06863

234.3

[M+CH3COO]-

611.08428

250.2

[M+Na-2H]-

573.04510

225.7

[M]+

552.06988

240.6

[M]-

552.07098

240.6

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

Schembl2871529

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe