CID 409

Nicotine 1-n-oxide

Structural Information

Molecular Formula
C10H14N2O
SMILES
C[N+]1(CCCC1C2=CN=CC=C2)[O-]
InChI
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
InChIKey
RWFBQHICRCUQJJ-UHFFFAOYSA-N
Compound name
3-(1-methyl-1-oxidopyrrolidin-1-ium-2-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

37
References

716
Patents

178.11061 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.11789 136.9
[M+Na]+ 201.09983 144.1
[M-H]- 177.10333 139.6
[M+NH4]+ 196.14443 157.0
[M+K]+ 217.07377 136.9
[M+H-H2O]+ 161.10787 134.4
[M+HCOO]- 223.10881 157.1
[M+CH3COO]- 237.12446 169.2
[M+Na-2H]- 199.08528 144.4
[M]+ 178.11006 131.3
[M]- 178.11116 131.3
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.