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 158.9
[M+Na]+ 269.11482 165.2
[M-H]- 245.11832 164.0
[M+NH4]+ 264.15942 176.3
[M+K]+ 285.08876 164.5
[M+H-H2O]+ 229.12286 153.3
[M+HCOO]- 291.12380 177.8
[M+CH3COO]- 305.13945 193.9
[M+Na-2H]- 267.10027 162.1
[M]+ 246.12505 162.1
[M]- 246.12615 162.1
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