CID 5272798

Ethyl 4-(4-oxochroman-2-yl)benzoate

Structural Information

Molecular Formula
C18H16O4
SMILES
CCOC(=O)C1=CC=C(C=C1)C2CC(=O)C3=CC=CC=C3O2
InChI
InChI=1S/C18H16O4/c1-2-21-18(20)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)22-17/h3-10,17H,2,11H2,1H3
InChIKey
LKBVVZVQYVNWGY-UHFFFAOYSA-N
Compound name
ethyl 4-(4-oxo-2,3-dihydrochromen-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 166.4
[M+Na]+ 319.09408 173.6
[M-H]- 295.09758 174.5
[M+NH4]+ 314.13868 181.1
[M+K]+ 335.06802 171.3
[M+H-H2O]+ 279.10212 158.2
[M+HCOO]- 341.10306 185.6
[M+CH3COO]- 355.11871 202.9
[M+Na-2H]- 317.07953 171.0
[M]+ 296.10431 168.1
[M]- 296.10541 168.1
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.