PubChemLite - Schembl2843294 (C24H28FN3O6S)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)COC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C24H28FN3O6S/c1-6-28(7-2)21(29)14-33-20-12-17-19(13-18(20)27(4)35(5,31)32)34-23(22(17)24(30)26-3)15-8-10-16(25)11-9-15/h8-13H,6-7,14H2,1-5H3,(H,26,30)

InChIKey

QXBZVOLURNGTDP-UHFFFAOYSA-N

Compound name

5-[2-(diethylamino)-2-oxoethoxy]-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]+	506.17555	221.7
[M+Na]+	528.15749	227.5
[M-H]-	504.16099	231.7
[M+NH4]+	523.20209	230.5
[M+K]+	544.13143	227.2
[M+H-H2O]+	488.16553	212.3
[M+HCOO]-	550.16647	239.4
[M+CH3COO]-	564.18212	253.6
[M+Na-2H]-	526.14294	221.3
[M]+	505.16772	233.0
[M]-	505.16882	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.17555

221.7

[M+Na]+

528.15749

227.5

[M-H]-

504.16099

231.7

[M+NH4]+

523.20209

230.5

[M+K]+

544.13143

227.2

[M+H-H2O]+

488.16553

212.3

[M+HCOO]-

550.16647

239.4

[M+CH3COO]-

564.18212

253.6

[M+Na-2H]-

526.14294

221.3

[M]+

505.16772

233.0

[M]-

505.16882

233.0

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

Schembl2843294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe