CID 6446795

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

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]+ 259.132856 159.4
[M+Na]+ 281.114798 163.7
[M-H]- 257.118304 166.9
[M+NH4]+ 276.159403 175.6
[M+K]+ 297.088738 162.4
[M+H-H2O]+ 241.122840 152.8
[M+HCOO]- 303.123781 176.0
[M+CH3COO]- 317.139431 193.1
[M+Na-2H]- 279.100246 162.4
[M]+ 258.12503142 156.7
[M]- 258.12612858 156.7
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.