PubChemLite - Schembl2836587 (C23H25FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)S(=O)(=O)N4CCOCC4

InChI

InChI=1S/C23H25FN2O6S/c1-14(2)31-19-12-17-18(13-20(19)33(28,29)26-8-10-30-11-9-26)32-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)

InChIKey

RANCAMASGLFHDE-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-morpholin-4-ylsulfonyl-5-propan-2-yloxy-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]+	477.14900	210.7
[M+Na]+	499.13094	217.3
[M-H]-	475.13444	220.3
[M+NH4]+	494.17554	217.2
[M+K]+	515.10488	215.9
[M+H-H2O]+	459.13898	201.8
[M+HCOO]-	521.13992	221.2
[M+CH3COO]-	535.15557	236.0
[M+Na-2H]-	497.11639	210.5
[M]+	476.14117	216.1
[M]-	476.14227	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14900

210.7

[M+Na]+

499.13094

217.3

[M-H]-

475.13444

220.3

[M+NH4]+

494.17554

217.2

[M+K]+

515.10488

215.9

[M+H-H2O]+

459.13898

201.8

[M+HCOO]-

521.13992

221.2

[M+CH3COO]-

535.15557

236.0

[M+Na-2H]-

497.11639

210.5

[M]+

476.14117

216.1

[M]-

476.14227

216.1

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

Schembl2836587

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe