CID 4612494

1-methyl-1-(4-nitrobenzyl)piperidinium chloride

Structural Information

Molecular Formula
C13H19N2O2
SMILES
C[N+]1(CCCCC1)CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H19N2O2/c1-15(9-3-2-4-10-15)11-12-5-7-13(8-6-12)14(16)17/h5-8H,2-4,9-11H2,1H3/q+1
InChIKey
WKBGALNETNGJDC-UHFFFAOYSA-N
Compound name
1-methyl-1-[(4-nitrophenyl)methyl]piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

235.14465 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.15193 154.8
[M+Na]+ 258.13387 158.9
[M-H]- 234.13737 159.5
[M+NH4]+ 253.17847 171.5
[M+K]+ 274.10781 146.8
[M+H-H2O]+ 218.14191 154.4
[M+HCOO]- 280.14285 174.2
[M+CH3COO]- 294.15850 179.1
[M+Na-2H]- 256.11932 163.7
[M]+ 235.14410 147.7
[M]- 235.14520 147.7
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

patents stripe