CID 5319619

3,4-methylenedioxy-2',4'-dimethoxychalcone

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)OC
InChI
InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+
InChIKey
XMQLRMQKCIIQEY-XVNBXDOJSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

312.09976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.107036 170.7
[M+Na]+ 335.088978 178.8
[M-H]- 311.092484 179.9
[M+NH4]+ 330.133583 185.4
[M+K]+ 351.062918 177.9
[M+H-H2O]+ 295.097020 163.8
[M+HCOO]- 357.097961 191.4
[M+CH3COO]- 371.113611 204.7
[M+Na-2H]- 333.074426 174.4
[M]+ 312.09921142 176.8
[M]- 312.10030858 176.8
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

patents stripe