CID 45791035

1269054-05-8

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1CC(NC1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C9H11NO2S/c11-9(12)8-4-3-7(13-8)6-2-1-5-10-6/h3-4,6,10H,1-2,5H2,(H,11,12)

InChIKey

GTPRCVGAXQLEJZ-UHFFFAOYSA-N

Compound name

5-pyrrolidin-2-ylthiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.05106 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]+	198.058336	143.9
[M+Na]+	220.040278	151.0
[M-H]-	196.043784	147.1
[M+NH4]+	215.084883	164.5
[M+K]+	236.014218	148.0
[M+H-H2O]+	180.048320	138.5
[M+HCOO]-	242.049261	159.0
[M+CH3COO]-	256.064911	174.5
[M+Na-2H]-	218.025726	141.7
[M]+	197.05051142	141.4
[M]-	197.05160858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe