CID 3062429

1-methyl-3-carbobenzoxy-1,2,5,6-tetrahydropyridinium iodide

Structural Information

Molecular Formula
C15H20NO2
SMILES
C[N+]1(CCC=C(C1)C(=O)OCC2=CC=CC=C2)C
InChI
InChI=1S/C15H20NO2/c1-16(2)10-6-9-14(11-16)15(17)18-12-13-7-4-3-5-8-13/h3-5,7-9H,6,10-12H2,1-2H3/q+1
InChIKey
UJCCDYUMWLGVJD-UHFFFAOYSA-N
Compound name
benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1494 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.15668 156.4
[M+Na]+ 269.13862 171.7
[M+NH4]+ 264.18322 167.3
[M+K]+ 285.11256 162.9
[M-H]- 245.14212 161.8
[M+Na-2H]- 267.12407 166.8
[M]+ 246.14885 160.7
[M]- 246.14995 160.7
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.