CID 200895

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

Structural Information

Molecular Formula
C15H22NO3
SMILES
C[N+]1(CCCC1)CCOC2=CC=CC3=C2OCCO3
InChI
InChI=1S/C15H22NO3/c1-16(7-2-3-8-16)9-10-17-13-5-4-6-14-15(13)19-12-11-18-14/h4-6H,2-3,7-12H2,1H3/q+1
InChIKey
HBMCCXCZDFYWGV-UHFFFAOYSA-N
Compound name
1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-1-methylpyrrolidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.15997 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16725 160.2
[M+Na]+ 287.14919 165.2
[M-H]- 263.15269 166.7
[M+NH4]+ 282.19379 176.9
[M+K]+ 303.12313 159.2
[M+H-H2O]+ 247.15723 155.3
[M+HCOO]- 309.15817 175.9
[M+CH3COO]- 323.17382 187.0
[M+Na-2H]- 285.13464 168.0
[M]+ 264.15942 158.3
[M]- 264.16052 158.3
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.