CID 22560210

1-benzyl-2-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CN(C(=O)C1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C12H13NO3/c14-11-10(12(15)16)6-7-13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKey
XRKSEEMBEXHDLZ-UHFFFAOYSA-N
Compound name
1-benzyl-2-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

219.08954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.4
[M+Na]+ 242.07876 154.3
[M-H]- 218.08226 151.4
[M+NH4]+ 237.12336 165.3
[M+K]+ 258.05270 151.4
[M+H-H2O]+ 202.08680 140.5
[M+HCOO]- 264.08774 167.6
[M+CH3COO]- 278.10339 184.2
[M+Na-2H]- 240.06421 149.0
[M]+ 219.08899 145.4
[M]- 219.09009 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

No literature data available for this compound.

Patent stripe

patents stripe