CID 6434566

6-methyl-1-(3,4-methylenedioxyphenyl)-1-hepten-3-one

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(C)CCC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C15H18O3/c1-11(2)3-6-13(16)7-4-12-5-8-14-15(9-12)18-10-17-14/h4-5,7-9,11H,3,6,10H2,1-2H3/b7-4+
InChIKey
IBXZUVNPXSUMCU-QPJJXVBHSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-6-methylhept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.1256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.1
[M+Na]+ 269.11482 168.0
[M+NH4]+ 264.15942 164.6
[M+K]+ 285.08876 164.3
[M-H]- 245.11832 160.6
[M+Na-2H]- 267.10027 159.5
[M]+ 246.12505 159.5
[M]- 246.12615 159.5
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

patents stripe