PubChemLite - Schembl2871541 (C23H22ClFN4O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NN(C=C3Cl)C)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H22ClFN4O5S/c1-26-23(30)21-15-9-20(33-12-17-16(24)11-28(2)27-17)18(29(3)35(4,31)32)10-19(15)34-22(21)13-5-7-14(25)8-6-13/h5-11H,12H2,1-4H3,(H,26,30)

InChIKey

AESZNFMSDBNBNE-UHFFFAOYSA-N

Compound name

5-[(4-chloro-1-methylpyrazol-3-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	521.10558	223.4
[M+Na]+	543.08752	234.3
[M-H]-	519.09102	234.9
[M+NH4]+	538.13212	232.2
[M+K]+	559.06146	230.8
[M+H-H2O]+	503.09556	215.4
[M+HCOO]-	565.09650	236.1
[M+CH3COO]-	579.11215	247.5
[M+Na-2H]-	541.07297	221.8
[M]+	520.09775	236.6
[M]-	520.09885	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.10558

223.4

[M+Na]+

543.08752

234.3

[M-H]-

519.09102

234.9

[M+NH4]+

538.13212

232.2

[M+K]+

559.06146

230.8

[M+H-H2O]+

503.09556

215.4

[M+HCOO]-

565.09650

236.1

[M+CH3COO]-

579.11215

247.5

[M+Na-2H]-

541.07297

221.8

[M]+

520.09775

236.6

[M]-

520.09885

236.6

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

Schembl2871541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe