PubChemLite - Schembl2838980 (C23H22FN3O5S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=CS1)COC2=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/c1-13-26-16(12-33-13)11-31-20-9-17-19(10-18(20)27(3)34(4,29)30)32-22(21(17)23(28)25-2)14-5-7-15(24)8-6-14/h5-10,12H,11H2,1-4H3,(H,25,28)

InChIKey

XKROCESDBZNHPX-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[(2-methyl-1,3-thiazol-4-yl)methoxy]-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	219.1
[M+Na]+	526.08770	228.8
[M-H]-	502.09120	230.7
[M+NH4]+	521.13230	229.1
[M+K]+	542.06164	225.4
[M+H-H2O]+	486.09574	212.0
[M+HCOO]-	548.09668	232.5
[M+CH3COO]-	562.11233	243.7
[M+Na-2H]-	524.07315	218.4
[M]+	503.09793	230.1
[M]-	503.09903	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10576

219.1

[M+Na]+

526.08770

228.8

[M-H]-

502.09120

230.7

[M+NH4]+

521.13230

229.1

[M+K]+

542.06164

225.4

[M+H-H2O]+

486.09574

212.0

[M+HCOO]-

548.09668

232.5

[M+CH3COO]-

562.11233

243.7

[M+Na-2H]-

524.07315

218.4

[M]+

503.09793

230.1

[M]-

503.09903

230.1

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

Schembl2838980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe