CID 16073420

Schembl2840490

Structural Information

Molecular Formula
C21H23FN2O5S
SMILES
CC(C)CN(C1=C(C=C2C(=C1)OC(=C2C(=O)NC)C3=CC=C(C=C3)F)O)S(=O)(=O)C
InChI
InChI=1S/C21H23FN2O5S/c1-12(2)11-24(30(4,27)28)16-10-18-15(9-17(16)25)19(21(26)23-3)20(29-18)13-5-7-14(22)8-6-13/h5-10,12,25H,11H2,1-4H3,(H,23,26)
InChIKey
RDQFPXKYTIAHLG-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-5-hydroxy-N-methyl-6-[2-methylpropyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

434.13116 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.13844 201.7
[M+Na]+ 457.12038 209.4
[M-H]- 433.12388 209.7
[M+NH4]+ 452.16498 212.9
[M+K]+ 473.09432 207.2
[M+H-H2O]+ 417.12842 193.8
[M+HCOO]- 479.12936 217.3
[M+CH3COO]- 493.14501 233.6
[M+Na-2H]- 455.10583 201.7
[M]+ 434.13061 209.3
[M]- 434.13171 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe