PubChemLite - Schembl2837673 (C23H22FN3O5S2)

Structural Information

Molecular Formula

SMILES

CC(C1=NC=CS1)OC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C23H22FN3O5S2/c1-13(23-26-9-10-33-23)31-19-11-16-18(12-17(19)27(3)34(4,29)30)32-21(20(16)22(28)25-2)14-5-7-15(24)8-6-14/h5-13H,1-4H3,(H,25,28)

InChIKey

PYBIWKFGNVNOAQ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[1-(1,3-thiazol-2-yl)ethoxy]-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]+	504.10576	218.3
[M+Na]+	526.08770	226.9
[M-H]-	502.09120	229.7
[M+NH4]+	521.13230	228.0
[M+K]+	542.06164	224.2
[M+H-H2O]+	486.09574	211.3
[M+HCOO]-	548.09668	230.9
[M+CH3COO]-	562.11233	243.3
[M+Na-2H]-	524.07315	217.6
[M]+	503.09793	228.6
[M]-	503.09903	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10576

218.3

[M+Na]+

526.08770

226.9

[M-H]-

502.09120

229.7

[M+NH4]+

521.13230

228.0

[M+K]+

542.06164

224.2

[M+H-H2O]+

486.09574

211.3

[M+HCOO]-

548.09668

230.9

[M+CH3COO]-

562.11233

243.3

[M+Na-2H]-

524.07315

217.6

[M]+

503.09793

228.6

[M]-

503.09903

228.6

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

Schembl2837673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe