CID 511964

Schembl3225947

Structural Information

Molecular Formula
C18H13FO6
SMILES
COC(=O)C(=O)C1=C(C2=C(O1)C=CC(=C2)OCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C18H13FO6/c1-23-18(22)16(21)17-15(20)13-8-12(6-7-14(13)25-17)24-9-10-2-4-11(19)5-3-10/h2-8,20H,9H2,1H3
InChIKey
SZTWIJTUNNBNHD-UHFFFAOYSA-N
Compound name
methyl 2-[5-[(4-fluorophenyl)methoxy]-3-hydroxy-1-benzofuran-2-yl]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

344.0696 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07688 174.3
[M+Na]+ 367.05882 184.0
[M-H]- 343.06232 181.3
[M+NH4]+ 362.10342 188.5
[M+K]+ 383.03276 182.1
[M+H-H2O]+ 327.06686 166.5
[M+HCOO]- 389.06780 195.3
[M+CH3COO]- 403.08345 208.5
[M+Na-2H]- 365.04427 176.5
[M]+ 344.06905 181.0
[M]- 344.07015 181.0
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