CID 6446394

1-penten-3-one, 4,4-dimethyl-1-(3,4-ethylenedioxyphenyl)-

Structural Information

Molecular Formula
C15H18O3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1)OCCO2
InChI
InChI=1S/C15H18O3/c1-15(2,3)14(16)7-5-11-4-6-12-13(10-11)18-9-8-17-12/h4-7,10H,8-9H2,1-3H3/b7-5+
InChIKey
AXZABNFIPMYYKU-FNORWQNLSA-N
Compound name
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 156.1
[M+Na]+ 269.114818 162.3
[M-H]- 245.118324 161.3
[M+NH4]+ 264.159423 172.0
[M+K]+ 285.088758 162.0
[M+H-H2O]+ 229.122860 150.2
[M+HCOO]- 291.123801 172.4
[M+CH3COO]- 305.139451 193.3
[M+Na-2H]- 267.100266 163.1
[M]+ 246.12505142 157.4
[M]- 246.12614858 157.4
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.