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 151.5
[M+Na]+ 259.11788 158.2
[M-H]- 235.12138 158.7
[M+NH4]+ 254.16248 169.9
[M+K]+ 275.09182 153.7
[M+H-H2O]+ 219.12592 149.0
[M+HCOO]- 281.12686 172.4
[M+CH3COO]- 295.14251 189.4
[M+Na-2H]- 257.10333 161.6
[M]+ 236.12811 154.4
[M]- 236.12921 154.4
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.