CID 201380

5872-56-0

Structural Information

Molecular Formula

C₈H₁₃NO₄

SMILES

C1CCN(C1)C(CC(=O)O)C(=O)O

InChI

InChI=1S/C8H13NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h6H,1-5H2,(H,10,11)(H,12,13)

InChIKey

GWYJLFWOAHSKMB-UHFFFAOYSA-N

Compound name

2-pyrrolidin-1-ylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 187.08446 Da
Monoisotopic Mass: -2.4
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]+	188.09174	141.5
[M+Na]+	210.07368	145.8
[M-H]-	186.07718	140.3
[M+NH4]+	205.11828	159.4
[M+K]+	226.04762	145.3
[M+H-H2O]+	170.08172	135.5
[M+HCOO]-	232.08266	158.1
[M+CH3COO]-	246.09831	175.7
[M+Na-2H]-	208.05913	141.3
[M]+	187.08391	138.0
[M]-	187.08501	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe