CID 16073352

Schembl2836653

Structural Information

Molecular Formula
C25H20FNO5
SMILES
CNC(=O)C1=C(OC2=C1C=C(C=C2)OCC3=CC(=CC=C3)C(=O)OC)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H20FNO5/c1-27-24(28)22-20-13-19(31-14-15-4-3-5-17(12-15)25(29)30-2)10-11-21(20)32-23(22)16-6-8-18(26)9-7-16/h3-13H,14H2,1-2H3,(H,27,28)
InChIKey
SMGVHQKRGLXGNQ-UHFFFAOYSA-N
Compound name
methyl 3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

433.13254 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13982 203.9
[M+Na]+ 456.12176 212.1
[M-H]- 432.12526 214.9
[M+NH4]+ 451.16636 214.3
[M+K]+ 472.09570 208.8
[M+H-H2O]+ 416.12980 193.5
[M+HCOO]- 478.13074 225.7
[M+CH3COO]- 492.14639 231.2
[M+Na-2H]- 454.10721 204.4
[M]+ 433.13199 210.1
[M]- 433.13309 210.1
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