CID 129836737

1-(2-methoxy-3,4-methylenedioxyphenyl)-1-propanone

Structural Information

Molecular Formula
C11H12O4
SMILES
CCC(=O)C1=C(C2=C(C=C1)OCO2)OC
InChI
InChI=1S/C11H12O4/c1-3-8(12)7-4-5-9-11(10(7)13-2)15-6-14-9/h4-5H,3,6H2,1-2H3
InChIKey
QMCIDBYMJALLQD-UHFFFAOYSA-N
Compound name
1-(4-methoxy-1,3-benzodioxol-5-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 142.2
[M+Na]+ 231.06278 151.0
[M-H]- 207.06628 148.4
[M+NH4]+ 226.10738 161.6
[M+K]+ 247.03672 152.0
[M+H-H2O]+ 191.07082 137.3
[M+HCOO]- 253.07176 163.5
[M+CH3COO]- 267.08741 185.8
[M+Na-2H]- 229.04823 148.4
[M]+ 208.07301 147.5
[M]- 208.07411 147.5
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.