CID 44437704

Chembl394397

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=C(C=CC(=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)O
InChI
InChI=1S/C17H14O5/c1-20-16-9-12(4-6-14(16)19)13(18)5-2-11-3-7-15-17(8-11)22-10-21-15/h2-9,19H,10H2,1H3/b5-2+
InChIKey
NWRIYAQOJDNJQZ-GORDUTHDSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

298.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 166.2
[M+Na]+ 321.07336 174.3
[M-H]- 297.07686 174.3
[M+NH4]+ 316.11796 180.8
[M+K]+ 337.04730 172.8
[M+H-H2O]+ 281.08140 159.8
[M+HCOO]- 343.08234 185.8
[M+CH3COO]- 357.09799 199.4
[M+Na-2H]- 319.05881 170.1
[M]+ 298.08359 170.2
[M]- 298.08469 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.