CID 718323

4-methoxy-benzoic acid 4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yl ester

Structural Information

Molecular Formula
C20H16O5
SMILES
COC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C4=C(CCC4)C(=O)O3
InChI
InChI=1S/C20H16O5/c1-23-13-7-5-12(6-8-13)19(21)24-14-9-10-16-15-3-2-4-17(15)20(22)25-18(16)11-14/h5-11H,2-4H2,1H3
InChIKey
CZQBRFPUGDMJKW-UHFFFAOYSA-N
Compound name
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

336.09976 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10704 174.8
[M+Na]+ 359.08898 183.8
[M-H]- 335.09248 184.6
[M+NH4]+ 354.13358 190.8
[M+K]+ 375.06292 181.2
[M+H-H2O]+ 319.09702 167.3
[M+HCOO]- 381.09796 195.3
[M+CH3COO]- 395.11361 187.1
[M+Na-2H]- 357.07443 178.8
[M]+ 336.09921 179.9
[M]- 336.10031 179.9
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