PubChemLite - Schembl2842209 (C25H24FN3O7S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)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/C25H24FN3O7S2/c1-5-34-25(31)17-13-37-21(28-17)12-35-20-10-16-19(11-18(20)29(3)38(4,32)33)36-23(22(16)24(30)27-2)14-6-8-15(26)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,27,30)

InChIKey

UONKDKVJYCCNFG-UHFFFAOYSA-N

Compound name

ethyl 2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxymethyl]-1,3-thiazole-4-carboxylate

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]+	562.11122	232.0
[M+Na]+	584.09316	239.5
[M-H]-	560.09666	243.2
[M+NH4]+	579.13776	239.1
[M+K]+	600.06710	237.6
[M+H-H2O]+	544.10120	224.7
[M+HCOO]-	606.10214	244.2
[M+CH3COO]-	620.11779	253.2
[M+Na-2H]-	582.07861	231.0
[M]+	561.10339	244.9
[M]-	561.10449	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.11122

232.0

[M+Na]+

584.09316

239.5

[M-H]-

560.09666

243.2

[M+NH4]+

579.13776

239.1

[M+K]+

600.06710

237.6

[M+H-H2O]+

544.10120

224.7

[M+HCOO]-

606.10214

244.2

[M+CH3COO]-

620.11779

253.2

[M+Na-2H]-

582.07861

231.0

[M]+

561.10339

244.9

[M]-

561.10449

244.9

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

Schembl2842209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe