CID 16073463

Schembl2840723

Structural Information

Molecular Formula
C21H21FN2O6S
SMILES
CC(=O)COC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(C)S(=O)(=O)C
InChI
InChI=1S/C21H21FN2O6S/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/h5-10H,11H2,1-4H3,(H,23,26)
InChIKey
MJFFJRNNBYDEPN-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-oxopropoxy)-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

448.11044 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11772 204.0
[M+Na]+ 471.09966 212.1
[M-H]- 447.10316 213.3
[M+NH4]+ 466.14426 215.0
[M+K]+ 487.07360 210.8
[M+H-H2O]+ 431.10770 195.7
[M+HCOO]- 493.10864 221.4
[M+CH3COO]- 507.12429 237.2
[M+Na-2H]- 469.08511 204.7
[M]+ 448.10989 214.0
[M]- 448.11099 214.0
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