CID 58790246

3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1(CCN(C1=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-12(11(15)16)7-8-13(10(12)14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,16)
InChIKey
UEMWXYBZHJIITB-UHFFFAOYSA-N
Compound name
3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

219.08954 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 146.7
[M+Na]+ 242.078758 154.6
[M-H]- 218.082264 151.1
[M+NH4]+ 237.123363 166.7
[M+K]+ 258.052698 151.9
[M+H-H2O]+ 202.086800 140.6
[M+HCOO]- 264.087741 166.9
[M+CH3COO]- 278.103391 183.8
[M+Na-2H]- 240.064206 149.6
[M]+ 219.08899142 145.1
[M]- 219.09008858 145.1
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