CID 19834189

5-acetyl-1-benzylpyrrolidin-2-one

Structural Information

Molecular Formula
C13H15NO2
SMILES
CC(=O)C1CCC(=O)N1CC2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c1-10(15)12-7-8-13(16)14(12)9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChIKey
FIFRJJLOOYYYOZ-UHFFFAOYSA-N
Compound name
5-acetyl-1-benzylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

217.11028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.4
[M+Na]+ 240.099498 155.4
[M-H]- 216.103004 153.7
[M+NH4]+ 235.144103 167.2
[M+K]+ 256.073438 152.6
[M+H-H2O]+ 200.107540 141.2
[M+HCOO]- 262.108481 169.6
[M+CH3COO]- 276.124131 187.7
[M+Na-2H]- 238.084946 149.9
[M]+ 217.10973142 147.2
[M]- 217.11082858 147.2
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