CID 6433760

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

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]+ 233.11722 153.4
[M+Na]+ 255.09916 160.4
[M-H]- 231.10266 158.6
[M+NH4]+ 250.14376 171.5
[M+K]+ 271.07310 159.5
[M+H-H2O]+ 215.10720 147.9
[M+HCOO]- 277.10814 173.6
[M+CH3COO]- 291.12379 190.0
[M+Na-2H]- 253.08461 158.4
[M]+ 232.10939 156.9
[M]- 232.11049 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.