CID 6446795

3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-2-propen-1-one

Structural Information

Molecular Formula
C16H18O3
SMILES
C1CCC(CC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H18O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h6-10,13H,1-5,11H2/b8-6+
InChIKey
IFTAGWXHSACZKP-SOFGYWHQSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-cyclohexylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.12558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 159.8
[M+Na]+ 281.11480 171.1
[M+NH4]+ 276.15940 168.3
[M+K]+ 297.08874 166.5
[M-H]- 257.11830 165.8
[M+Na-2H]- 279.10025 163.7
[M]+ 258.12503 162.9
[M]- 258.12613 162.9
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.