CID 57176015

Schembl1478649

Structural Information

Molecular Formula
C18H14O4
SMILES
COC1=C2C=CC(=C2C=CO1)C(=O)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H14O4/c1-21-18-15-8-7-14(13(15)9-10-22-18)17(20)11-16(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKey
WHLNJDONPDFIEB-UHFFFAOYSA-N
Compound name
1-(1-methoxycyclopenta[c]pyran-5-yl)-3-phenylpropane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

294.0892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.096476 166.5
[M+Na]+ 317.078418 174.2
[M-H]- 293.081924 175.1
[M+NH4]+ 312.123023 182.9
[M+K]+ 333.052358 172.1
[M+H-H2O]+ 277.086460 159.4
[M+HCOO]- 339.087401 188.3
[M+CH3COO]- 353.103051 202.2
[M+Na-2H]- 315.063866 169.8
[M]+ 294.08865142 170.9
[M]- 294.08974858 170.9
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