CID 24265078

3-amino-2-[(thiophen-2-yl)methyl]propanoic acid hydrochloride

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

C1=CSC(=C1)CC(CN)C(=O)O

InChI

InChI=1S/C8H11NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)

InChIKey

NSOBWGRNNJBKIA-UHFFFAOYSA-N

Compound name

2-(aminomethyl)-3-thiophen-2-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 185.05106 Da
Monoisotopic Mass: -1.8
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]+	186.058336	140.7
[M+Na]+	208.040278	147.0
[M-H]-	184.043784	142.5
[M+NH4]+	203.084883	161.2
[M+K]+	224.014218	144.5
[M+H-H2O]+	168.048320	135.0
[M+HCOO]-	230.049261	158.3
[M+CH3COO]-	244.064911	178.6
[M+Na-2H]-	206.025726	140.3
[M]+	185.05051142	140.4
[M]-	185.05160858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe