CID 16206157

1,3-benzodioxole-5-propanaminium, gamma-oxo-n,n,n-trimethyl-, iodide

Structural Information

Molecular Formula
C13H18NO3
SMILES
C[N+](C)(C)CCC(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H18NO3/c1-14(2,3)7-6-11(15)10-4-5-12-13(8-10)17-9-16-12/h4-5,8H,6-7,9H2,1-3H3/q+1
InChIKey
QHQULQSXLUDRIZ-UHFFFAOYSA-N
Compound name
[3-(1,3-benzodioxol-5-yl)-3-oxopropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.12866 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13594 149.6
[M+Na]+ 259.11788 162.4
[M+NH4]+ 254.16248 158.8
[M+K]+ 275.09182 160.2
[M-H]- 235.12138 155.7
[M+Na-2H]- 257.10333 154.6
[M]+ 236.12811 153.5
[M]- 236.12921 153.5
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.