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

781
Patents

178.11061 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.11789 139.7
[M+Na]+ 201.09983 146.9
[M-H]- 177.10333 142.4
[M+NH4]+ 196.14443 157.9
[M+K]+ 217.07377 139.6
[M+H-H2O]+ 161.10787 136.8
[M+HCOO]- 223.10881 159.9
[M+CH3COO]- 237.12446 170.7
[M+Na-2H]- 199.08528 145.4
[M]+ 178.11006 134.6
[M]- 178.11116 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.