CID 18951380

2-amino-4-(thiophen-2-yl)butanoic acid

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

C1=CSC(=C1)CCC(C(=O)O)N

InChI

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

InChIKey

ABCZLTGQCHLBFB-UHFFFAOYSA-N

Compound name

2-amino-4-thiophen-2-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 185.05106 Da
Monoisotopic Mass: -1.3
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]+	186.05834	140.1
[M+Na]+	208.04028	147.8
[M+NH4]+	203.08488	147.7
[M+K]+	224.01422	143.6
[M-H]-	184.04378	140.5
[M+Na-2H]-	206.02573	143.1
[M]+	185.05051	141.4
[M]-	185.05161	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe