CID 17785

Rac-nicotine 1-oxide

Structural Information

Molecular Formula
C10H14N2O
SMILES
CN1CCCC1C2=C[N+](=CC=C2)[O-]
InChI
InChI=1S/C10H14N2O/c1-11-6-3-5-10(11)9-4-2-7-12(13)8-9/h2,4,7-8,10H,3,5-6H2,1H3
InChIKey
YHXKVHQFWVYXIC-UHFFFAOYSA-N
Compound name
3-(1-methylpyrrolidin-2-yl)-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

788
Patents

178.11061 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.117886 139.7
[M+Na]+ 201.099828 146.9
[M-H]- 177.103334 142.4
[M+NH4]+ 196.144433 157.9
[M+K]+ 217.073768 139.6
[M+H-H2O]+ 161.107870 136.8
[M+HCOO]- 223.108811 159.9
[M+CH3COO]- 237.124461 170.7
[M+Na-2H]- 199.085276 145.4
[M]+ 178.11006142 134.6
[M]- 178.11115858 134.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe