PubChemLite - Schembl2838885 (C22H25FN2O6S)

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(CCO)S(=O)(=O)C

InChI

InChI=1S/C22H25FN2O6S/c1-13(2)30-19-11-16-18(12-17(19)25(9-10-26)32(4,28)29)31-21(20(16)22(27)24-3)14-5-7-15(23)8-6-14/h5-8,11-13,26H,9-10H2,1-4H3,(H,24,27)

InChIKey

KNCSUOXLOWBRPF-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-N-methyl-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]+	465.14900	208.9
[M+Na]+	487.13094	215.7
[M-H]-	463.13444	216.5
[M+NH4]+	482.17554	218.6
[M+K]+	503.10488	214.1
[M+H-H2O]+	447.13898	200.5
[M+HCOO]-	509.13992	224.3
[M+CH3COO]-	523.15557	238.7
[M+Na-2H]-	485.11639	208.8
[M]+	464.14117	218.1
[M]-	464.14227	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14900

208.9

[M+Na]+

487.13094

215.7

[M-H]-

463.13444

216.5

[M+NH4]+

482.17554

218.6

[M+K]+

503.10488

214.1

[M+H-H2O]+

447.13898

200.5

[M+HCOO]-

509.13992

224.3

[M+CH3COO]-

523.15557

238.7

[M+Na-2H]-

485.11639

208.8

[M]+

464.14117

218.1

[M]-

464.14227

218.1

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

Schembl2838885

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe