CID 99024

1-benzyl-5-oxo-pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey
VYKQDWPBYULGPF-UHFFFAOYSA-N
Compound name
1-benzyl-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

240
Patents

219.08954 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 147.4
[M+Na]+ 242.078758 154.3
[M-H]- 218.082264 151.4
[M+NH4]+ 237.123363 165.3
[M+K]+ 258.052698 151.4
[M+H-H2O]+ 202.086800 140.5
[M+HCOO]- 264.087741 167.6
[M+CH3COO]- 278.103391 184.2
[M+Na-2H]- 240.064206 149.0
[M]+ 219.08899142 145.4
[M]- 219.09008858 145.4
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