CID 3052958

Pyridinium, 3-dimethylcarbamoyloxy-1-(p-nitrobenzyl)-, bromide

Structural Information

Molecular Formula
C15H16N3O4
SMILES
CN(C)C(=O)OC1=C[N+](=CC=C1)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H16N3O4/c1-16(2)15(19)22-14-4-3-9-17(11-14)10-12-5-7-13(8-6-12)18(20)21/h3-9,11H,10H2,1-2H3/q+1
InChIKey
IVQHAPFBAMQGQZ-UHFFFAOYSA-N
Compound name
[1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11407 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12135 170.3
[M+Na]+ 325.10329 175.2
[M-H]- 301.10679 177.2
[M+NH4]+ 320.14789 182.4
[M+K]+ 341.07723 164.2
[M+H-H2O]+ 285.11133 168.0
[M+HCOO]- 347.11227 194.2
[M+CH3COO]- 361.12792 195.7
[M+Na-2H]- 323.08874 178.4
[M]+ 302.11352 169.8
[M]- 302.11462 169.8
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.