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]+ 259.13286 159.4
[M+Na]+ 281.11480 163.7
[M-H]- 257.11830 166.9
[M+NH4]+ 276.15940 175.6
[M+K]+ 297.08874 162.4
[M+H-H2O]+ 241.12284 152.8
[M+HCOO]- 303.12378 176.0
[M+CH3COO]- 317.13943 193.1
[M+Na-2H]- 279.10025 162.4
[M]+ 258.12503 156.7
[M]- 258.12613 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.