CID 2883829

Methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate

Structural Information

Molecular Formula
C12H13NO3
SMILES
COC(=O)C1CC(=O)N(C1)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO3/c1-16-12(15)9-7-11(14)13(8-9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
OIAHHVOKOCPNJP-UHFFFAOYSA-N
Compound name
methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

219.08954 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 147.0
[M+Na]+ 242.078758 154.3
[M-H]- 218.082264 152.4
[M+NH4]+ 237.123363 165.7
[M+K]+ 258.052698 152.4
[M+H-H2O]+ 202.086800 139.8
[M+HCOO]- 264.087741 168.7
[M+CH3COO]- 278.103391 186.1
[M+Na-2H]- 240.064206 149.1
[M]+ 219.08899142 146.8
[M]- 219.09008858 146.8
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