CID 2741827

133747-57-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O

InChI

InChI=1S/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)

InChIKey

LWBXWUBOAVLXAX-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 37
Patents: 219.08954 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.09682	148.7
[M+Na]+	242.07876	159.8
[M+NH4]+	237.12336	155.6
[M+K]+	258.05270	156.6
[M-H]-	218.08226	150.1
[M+Na-2H]-	240.06421	153.5
[M]+	219.08899	150.3
[M]-	219.09009	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe