PubChemLite - Schembl2845227 (C22H25FN2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25FN2O6S/c1-22(2,27)12-30-18-10-15-17(11-16(18)25(4)32(5,28)29)31-20(19(15)21(26)24-3)13-6-8-14(23)9-7-13/h6-11,27H,12H2,1-5H3,(H,24,26)

InChIKey

AOVZMKGLOFWZNG-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-(2-hydroxy-2-methylpropoxy)-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]+	465.14900	208.5
[M+Na]+	487.13094	215.9
[M-H]-	463.13444	216.4
[M+NH4]+	482.17554	218.4
[M+K]+	503.10488	214.5
[M+H-H2O]+	447.13898	200.7
[M+HCOO]-	509.13992	223.4
[M+CH3COO]-	523.15557	238.3
[M+Na-2H]-	485.11639	211.1
[M]+	464.14117	217.8
[M]-	464.14227	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14900

208.5

[M+Na]+

487.13094

215.9

[M-H]-

463.13444

216.4

[M+NH4]+

482.17554

218.4

[M+K]+

503.10488

214.5

[M+H-H2O]+

447.13898

200.7

[M+HCOO]-

509.13992

223.4

[M+CH3COO]-

523.15557

238.3

[M+Na-2H]-

485.11639

211.1

[M]+

464.14117

217.8

[M]-

464.14227

217.8

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

Schembl2845227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe