CID 3064973

3-pyridinecarbonitrile, 2,6-dimethyl-4-(1-pyrrolidinyl)-, 1-oxide, monohydrochloride

Structural Information

Molecular Formula
C12H15N3O
SMILES
CC1=CC(=C(C(=[N+]1[O-])C)C#N)N2CCCC2
InChI
InChI=1S/C12H15N3O/c1-9-7-12(14-5-3-4-6-14)11(8-13)10(2)15(9)16/h7H,3-6H2,1-2H3
InChIKey
BCRMYVRIWQRIDM-UHFFFAOYSA-N
Compound name
2,6-dimethyl-1-oxido-4-pyrrolidin-1-ylpyridin-1-ium-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.1215 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.128776 151.0
[M+Na]+ 240.110718 160.8
[M-H]- 216.114224 152.8
[M+NH4]+ 235.155323 165.9
[M+K]+ 256.084658 152.0
[M+H-H2O]+ 200.118760 140.8
[M+HCOO]- 262.119701 166.9
[M+CH3COO]- 276.135351 192.3
[M+Na-2H]- 238.096166 153.9
[M]+ 217.12095142 142.3
[M]- 217.12204858 142.3
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.