PubChemLite - Schembl2837508 (C23H25FN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H25FN2O5S/c1-6-11-26(32(5,28)29)18-13-19-17(12-20(18)30-14(2)3)21(23(27)25-4)22(31-19)15-7-9-16(24)10-8-15/h6-10,12-14H,1,11H2,2-5H3,(H,25,27)

InChIKey

RVIDRBCXQXXVEI-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(prop-2-enyl)amino]-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]+	461.15410	210.4
[M+Na]+	483.13604	218.0
[M-H]-	459.13954	219.4
[M+NH4]+	478.18064	221.1
[M+K]+	499.10998	215.5
[M+H-H2O]+	443.14408	201.8
[M+HCOO]-	505.14502	227.0
[M+CH3COO]-	519.16067	240.8
[M+Na-2H]-	481.12149	209.7
[M]+	460.14627	219.6
[M]-	460.14737	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15410

210.4

[M+Na]+

483.13604

218.0

[M-H]-

459.13954

219.4

[M+NH4]+

478.18064

221.1

[M+K]+

499.10998

215.5

[M+H-H2O]+

443.14408

201.8

[M+HCOO]-

505.14502

227.0

[M+CH3COO]-

519.16067

240.8

[M+Na-2H]-

481.12149

209.7

[M]+

460.14627

219.6

[M]-

460.14737

219.6

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

Schembl2837508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe