CID 3052786

Benzoylnornicotine

Structural Information

Molecular Formula
C16H16N2O
SMILES
C1CC(N(C1)C(=O)C2=CC=CC=C2)C3=CN=CC=C3
InChI
InChI=1S/C16H16N2O/c19-16(13-6-2-1-3-7-13)18-11-5-9-15(18)14-8-4-10-17-12-14/h1-4,6-8,10,12,15H,5,9,11H2
InChIKey
CTXRXJKBKGWXPD-UHFFFAOYSA-N
Compound name
phenyl-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.12627 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.133546 158.3
[M+Na]+ 275.115488 164.1
[M-H]- 251.118994 164.8
[M+NH4]+ 270.160093 173.5
[M+K]+ 291.089428 159.8
[M+H-H2O]+ 235.123530 148.5
[M+HCOO]- 297.124471 178.0
[M+CH3COO]- 311.140121 169.4
[M+Na-2H]- 273.100936 161.0
[M]+ 252.12572142 154.7
[M]- 252.12681858 154.7
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.