CID 3064980

Pyridine, 2,6-dimethyl-3-nitro-4-(1-piperidinyl)-, 1-oxide, monohydrochloride

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CC1=CC(=C(C(=[N+]1[O-])C)[N+](=O)[O-])N2CCCCC2
InChI
InChI=1S/C12H17N3O3/c1-9-8-11(13-6-4-3-5-7-13)12(15(17)18)10(2)14(9)16/h8H,3-7H2,1-2H3
InChIKey
BRRVYQUPQRZWEW-UHFFFAOYSA-N
Compound name
2,6-dimethyl-3-nitro-1-oxido-4-piperidin-1-ylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.127 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.134276 160.0
[M+Na]+ 274.116218 165.4
[M-H]- 250.119724 162.7
[M+NH4]+ 269.160823 172.3
[M+K]+ 290.090158 153.7
[M+H-H2O]+ 234.124260 160.7
[M+HCOO]- 296.125201 177.7
[M+CH3COO]- 310.140851 182.2
[M+Na-2H]- 272.101666 166.1
[M]+ 251.12645142 152.9
[M]- 251.12754858 152.9
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.