CID 6434566

1-hepten-3-one, 1-(1,3-benzodioxol-5-yl)-6-methyl-

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]+ 247.132876 158.9
[M+Na]+ 269.114818 165.2
[M-H]- 245.118324 164.0
[M+NH4]+ 264.159423 176.3
[M+K]+ 285.088758 164.5
[M+H-H2O]+ 229.122860 153.3
[M+HCOO]- 291.123801 177.8
[M+CH3COO]- 305.139451 193.9
[M+Na-2H]- 267.100266 162.1
[M]+ 246.12505142 162.1
[M]- 246.12614858 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