CID 16787951

1-[2-(thiophen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

C1CC(N(C1)C(=O)CC2=CC=CS2)C(=O)O

InChI

InChI=1S/C11H13NO3S/c13-10(7-8-3-2-6-16-8)12-5-1-4-9(12)11(14)15/h2-3,6,9H,1,4-5,7H2,(H,14,15)

InChIKey

AAYIFEJNJRFLKJ-UHFFFAOYSA-N

Compound name

1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.06161 Da
Monoisotopic Mass: 1.2
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]+	240.068886	155.7
[M+Na]+	262.050828	162.2
[M-H]-	238.054334	160.1
[M+NH4]+	257.095433	175.1
[M+K]+	278.024768	160.1
[M+H-H2O]+	222.058870	149.9
[M+HCOO]-	284.059811	171.0
[M+CH3COO]-	298.075461	184.4
[M+Na-2H]-	260.036276	152.0
[M]+	239.06106142	155.8
[M]-	239.06215858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.