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 157.7
[M+Na]+ 269.13862 163.4
[M-H]- 245.14212 162.7
[M+NH4]+ 264.18322 175.2
[M+K]+ 285.11256 155.2
[M+H-H2O]+ 229.14666 152.7
[M+HCOO]- 291.14760 176.7
[M+CH3COO]- 305.16325 185.6
[M+Na-2H]- 267.12407 164.5
[M]+ 246.14885 155.1
[M]- 246.14995 155.1
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.