CID 131751248

6-(3,4-methylenedioxyphenyl)-3,5-hexadien-2-one

Structural Information

Molecular Formula
C13H12O3
SMILES
CC(=O)/C=C/C=C\C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3/b4-2+,5-3-
InChIKey
IDYPDRFMVHXYEC-HZDAAVBUSA-N
Compound name
(3E,5Z)-6-(1,3-benzodioxol-5-yl)hexa-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.085916 147.4
[M+Na]+ 239.067858 155.3
[M-H]- 215.071364 153.0
[M+NH4]+ 234.112463 166.2
[M+K]+ 255.041798 154.0
[M+H-H2O]+ 199.075900 142.2
[M+HCOO]- 261.076841 168.2
[M+CH3COO]- 275.092491 185.6
[M+Na-2H]- 237.053306 153.0
[M]+ 216.07809142 149.9
[M]- 216.07918858 149.9
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

No patent data available for this compound.