CID 6433760

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

Structural Information

Molecular Formula
C14H16O3
SMILES
CCCCC(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H16O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h5-9H,2-4,10H2,1H3/b7-5+
InChIKey
CCWZCOIPUHAZKR-FNORWQNLSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.10994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 153.4
[M+Na]+ 255.099158 160.4
[M-H]- 231.102664 158.6
[M+NH4]+ 250.143763 171.5
[M+K]+ 271.073098 159.5
[M+H-H2O]+ 215.107200 147.9
[M+HCOO]- 277.108141 173.6
[M+CH3COO]- 291.123791 190.0
[M+Na-2H]- 253.084606 158.4
[M]+ 232.10939142 156.9
[M]- 232.11048858 156.9
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.