CID 3075255

173469-71-1

Structural Information

Molecular Formula
C21H20O4
SMILES
CCC(C1=CC2=C(C=C1)OC(=C(C2=O)C)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C21H20O4/c1-4-16(21(23)24-3)15-10-11-18-17(12-15)19(22)13(2)20(25-18)14-8-6-5-7-9-14/h5-12,16H,4H2,1-3H3
InChIKey
FAOFIKNIMHCGOQ-UHFFFAOYSA-N
Compound name
methyl 2-(3-methyl-4-oxo-2-phenylchromen-6-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.13617 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.143446 178.9
[M+Na]+ 359.125388 187.2
[M-H]- 335.128894 187.6
[M+NH4]+ 354.169993 192.3
[M+K]+ 375.099328 184.7
[M+H-H2O]+ 319.133430 170.3
[M+HCOO]- 381.134371 198.7
[M+CH3COO]- 395.150021 213.4
[M+Na-2H]- 357.110836 181.8
[M]+ 336.13562142 184.2
[M]- 336.13671858 184.2
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.