CID 3075258

173469-83-5

Structural Information

Molecular Formula
C21H20O5
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)OC)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H20O5/c1-4-15(21(23)25-3)14-10-11-17-16(12-14)18(22)20(24-2)19(26-17)13-8-6-5-7-9-13/h5-12,15H,4H2,1-3H3
InChIKey
PWRMDMWFEOHPSK-UHFFFAOYSA-N
Compound name
methyl 2-(3-methoxy-4-oxo-2-phenylchromen-6-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 181.9
[M+Na]+ 375.120288 190.1
[M-H]- 351.123794 190.6
[M+NH4]+ 370.164893 194.5
[M+K]+ 391.094228 188.3
[M+H-H2O]+ 335.128330 173.1
[M+HCOO]- 397.129271 202.0
[M+CH3COO]- 411.144921 215.6
[M+Na-2H]- 373.105736 185.0
[M]+ 352.13052142 188.7
[M]- 352.13161858 188.7
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

No patent data available for this compound.