CID 4962200

4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1CC(=O)N(C1)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)

InChIKey

MXSDEKJNUFFBSR-UHFFFAOYSA-N

Compound name

4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 22
Patents: 219.08954 Da
Monoisotopic Mass: 0.8
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]+	220.096816	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

Literature stripe

literature stripe

Patent stripe

patents stripe