CID 2911491

1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC1=CC(=CC=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-8-3-2-4-10(5-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKey
FEIYFABONGDZKQ-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

10
Patents

219.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 146.8
[M+Na]+ 242.078758 154.7
[M-H]- 218.082264 151.3
[M+NH4]+ 237.123363 165.1
[M+K]+ 258.052698 151.8
[M+H-H2O]+ 202.086800 140.3
[M+HCOO]- 264.087741 167.0
[M+CH3COO]- 278.103391 185.5
[M+Na-2H]- 240.064206 147.8
[M]+ 219.08899142 145.3
[M]- 219.09008858 145.3
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