CID 5382940

Nsc655441

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC3=C(C=C2)OCO3)OC
InChI
InChI=1S/C18H16O5/c1-20-15-7-4-12(9-17(15)21-2)3-6-14(19)13-5-8-16-18(10-13)23-11-22-16/h3-10H,11H2,1-2H3/b6-3+
InChIKey
GGMKKMHAXFYCRV-ZZXKWVIFSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
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

No patent data available for this compound.