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]+ 209.080836 142.2
[M+Na]+ 231.062778 151.0
[M-H]- 207.066284 148.4
[M+NH4]+ 226.107383 161.6
[M+K]+ 247.036718 152.0
[M+H-H2O]+ 191.070820 137.3
[M+HCOO]- 253.071761 163.5
[M+CH3COO]- 267.087411 185.8
[M+Na-2H]- 229.048226 148.4
[M]+ 208.07301142 147.5
[M]- 208.07410858 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.