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]+ 353.138346 182.2
[M+Na]+ 375.120288 190.7
[M-H]- 351.123794 190.8
[M+NH4]+ 370.164893 194.9
[M+K]+ 391.094228 188.3
[M+H-H2O]+ 335.128330 173.1
[M+HCOO]- 397.129271 203.2
[M+CH3COO]- 411.144921 214.6
[M+Na-2H]- 373.105736 186.4
[M]+ 352.13052142 189.5
[M]- 352.13161858 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.