CID 616196

5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC(C1=CC=CC=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)
InChIKey
CFGKWSDAMXTRHE-UHFFFAOYSA-N
Compound name
5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

230
Patents

233.1052 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 152.0
[M+Na]+ 256.094418 158.1
[M-H]- 232.097924 155.9
[M+NH4]+ 251.139023 169.2
[M+K]+ 272.068358 155.5
[M+H-H2O]+ 216.102460 145.1
[M+HCOO]- 278.103401 170.8
[M+CH3COO]- 292.119051 188.2
[M+Na-2H]- 254.079866 151.9
[M]+ 233.10465142 149.7
[M]- 233.10574858 149.7
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