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]+ 193.085916 140.4
[M+Na]+ 215.067858 148.0
[M-H]- 191.071364 146.2
[M+NH4]+ 210.112463 160.1
[M+K]+ 231.041798 148.9
[M+H-H2O]+ 175.075900 135.5
[M+HCOO]- 237.076841 160.4
[M+CH3COO]- 251.092491 183.4
[M+Na-2H]- 213.053306 145.9
[M]+ 192.07809142 143.0
[M]- 192.07918858 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

literature stripe

Patent stripe

patents stripe