CID 3052944

1-benzyl-3-diethylcarbamoyloxypyridinium bromide

Structural Information

Molecular Formula
C17H21N2O2
SMILES
CCN(CC)C(=O)OC1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C17H21N2O2/c1-3-19(4-2)17(20)21-16-11-8-12-18(14-16)13-15-9-6-5-7-10-15/h5-12,14H,3-4,13H2,1-2H3/q+1
InChIKey
PCEVYEYCDKVRCU-UHFFFAOYSA-N
Compound name
(1-benzylpyridin-1-ium-3-yl) N,N-diethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1603 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16758 170.5
[M+Na]+ 308.14952 175.8
[M-H]- 284.15302 177.0
[M+NH4]+ 303.19412 184.6
[M+K]+ 324.12346 167.8
[M+H-H2O]+ 268.15756 163.7
[M+HCOO]- 330.15850 193.3
[M+CH3COO]- 344.17415 198.9
[M+Na-2H]- 306.13497 176.9
[M]+ 285.15975 172.0
[M]- 285.16085 172.0
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.