CID 200970

1-(2-(1,4-benzodioxan-5-yloxy)ethyl)-1-methylpiperidinium iodide

Structural Information

Molecular Formula
C16H24NO3
SMILES
C[N+]1(CCCCC1)CCOC2=CC=CC3=C2OCCO3
InChI
InChI=1S/C16H24NO3/c1-17(8-3-2-4-9-17)10-11-18-14-6-5-7-15-16(14)20-13-12-19-15/h5-7H,2-4,8-13H2,1H3/q+1
InChIKey
VQQOWGGXPOLLHG-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1-methylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.17563 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18291 165.4
[M+Na]+ 301.16485 168.9
[M-H]- 277.16835 171.2
[M+NH4]+ 296.20945 179.4
[M+K]+ 317.13879 162.9
[M+H-H2O]+ 261.17289 159.0
[M+HCOO]- 323.17383 178.5
[M+CH3COO]- 337.18948 190.6
[M+Na-2H]- 299.15030 174.2
[M]+ 278.17508 161.5
[M]- 278.17618 161.5
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.