CID 49757

Isobutyrophenone, 3',4'-(methylenedioxy)-

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(C)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C11H12O3/c1-7(2)11(12)8-3-4-9-10(5-8)14-6-13-9/h3-5,7H,6H2,1-2H3
InChIKey
DEKHBCCIHCQNFM-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

192.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 140.4
[M+Na]+ 215.06786 148.0
[M-H]- 191.07136 146.2
[M+NH4]+ 210.11246 160.1
[M+K]+ 231.04180 148.9
[M+H-H2O]+ 175.07590 135.5
[M+HCOO]- 237.07684 160.4
[M+CH3COO]- 251.09249 183.4
[M+Na-2H]- 213.05331 145.9
[M]+ 192.07809 143.0
[M]- 192.07919 143.0
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.