PubChemLite - Schembl2841300 (C21H23FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(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/C21H23FN2O6S/c1-12(25)11-29-18-9-15-17(10-16(18)24(3)31(4,27)28)30-20(19(15)21(26)23-2)13-5-7-14(22)8-6-13/h5-10,12,25H,11H2,1-4H3,(H,23,26)

InChIKey

GJEJIZGJHYVQRB-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-(2-hydroxypropoxy)-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]+	451.13338	204.4
[M+Na]+	473.11532	211.7
[M-H]-	449.11882	212.2
[M+NH4]+	468.15992	214.7
[M+K]+	489.08926	210.3
[M+H-H2O]+	433.12336	196.2
[M+HCOO]-	495.12430	220.1
[M+CH3COO]-	509.13995	235.8
[M+Na-2H]-	471.10077	204.8
[M]+	450.12555	213.3
[M]-	450.12665	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13338

204.4

[M+Na]+

473.11532

211.7

[M-H]-

449.11882

212.2

[M+NH4]+

468.15992

214.7

[M+K]+

489.08926

210.3

[M+H-H2O]+

433.12336

196.2

[M+HCOO]-

495.12430

220.1

[M+CH3COO]-

509.13995

235.8

[M+Na-2H]-

471.10077

204.8

[M]+

450.12555

213.3

[M]-

450.12665

213.3

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

Schembl2841300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe