CID 4438995

3-benzylpiperidin-2-one

Structural Information

Molecular Formula
C12H15NO
SMILES
C1CC(C(=O)NC1)CC2=CC=CC=C2
InChI
InChI=1S/C12H15NO/c14-12-11(7-4-8-13-12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,13,14)
InChIKey
XVRZLXVKQFICTC-UHFFFAOYSA-N
Compound name
3-benzylpiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

189.11537 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 142.3
[M+Na]+ 212.104588 147.5
[M-H]- 188.108094 145.4
[M+NH4]+ 207.149193 159.5
[M+K]+ 228.078528 143.6
[M+H-H2O]+ 172.112630 134.8
[M+HCOO]- 234.113571 160.7
[M+CH3COO]- 248.129221 179.3
[M+Na-2H]- 210.090036 147.3
[M]+ 189.11482142 136.1
[M]- 189.11591858 136.1
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