CID 5066638

Methyl 4-{[(2-oxo-4-propyl-2h-chromen-7-yl)oxy]methyl}benzoate

Structural Information

Molecular Formula
C21H20O5
SMILES
CCCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C21H20O5/c1-3-4-16-11-20(22)26-19-12-17(9-10-18(16)19)25-13-14-5-7-15(8-6-14)21(23)24-2/h5-12H,3-4,13H2,1-2H3
InChIKey
YPFSPQWLFRZWMS-UHFFFAOYSA-N
Compound name
methyl 4-[(2-oxo-4-propylchromen-7-yl)oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.13107 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 182.2
[M+Na]+ 375.12029 190.7
[M-H]- 351.12379 190.8
[M+NH4]+ 370.16489 194.9
[M+K]+ 391.09423 188.3
[M+H-H2O]+ 335.12833 173.1
[M+HCOO]- 397.12927 203.2
[M+CH3COO]- 411.14492 214.6
[M+Na-2H]- 373.10574 186.4
[M]+ 352.13052 189.5
[M]- 352.13162 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.