CID 137935698

2253639-70-0

Structural Information

Molecular Formula

C₈H₁₀ClNO₂S

SMILES

CC1=C(C=C(S1)Cl)CC(C(=O)O)N

InChI

InChI=1S/C8H10ClNO2S/c1-4-5(3-7(9)13-4)2-6(10)8(11)12/h3,6H,2,10H2,1H3,(H,11,12)

InChIKey

CBLDFWZYCNVBNG-UHFFFAOYSA-N

Compound name

2-amino-3-(5-chloro-2-methylthiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 219.01208 Da
Monoisotopic Mass: -0.4
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]+	220.01936	146.1
[M+Na]+	242.00130	155.3
[M+NH4]+	237.04590	153.9
[M+K]+	257.97524	150.7
[M-H]-	218.00480	146.6
[M+Na-2H]-	239.98675	148.7
[M]+	219.01153	148.0
[M]-	219.01263	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe