CID 5356632

Nsc63326

Structural Information

Molecular Formula
C21H20O6
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC/C=C/C2=CC3=C(C=C2)OCO3)OC
InChI
InChI=1S/C21H20O6/c1-23-17-8-5-16(12-19(17)24-2)7-10-21(22)25-11-3-4-15-6-9-18-20(13-15)27-14-26-18/h3-10,12-13H,11,14H2,1-2H3/b4-3+,10-7+
InChIKey
GWCFZONHXDRLLR-YZQQHVNFSA-N
Compound name
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 186.9
[M+Na]+ 391.11520 193.8
[M-H]- 367.11870 195.5
[M+NH4]+ 386.15980 199.2
[M+K]+ 407.08914 192.4
[M+H-H2O]+ 351.12324 179.3
[M+HCOO]- 413.12418 206.8
[M+CH3COO]- 427.13983 213.8
[M+Na-2H]- 389.10065 189.1
[M]+ 368.12543 194.4
[M]- 368.12653 194.4
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.