CID 68972327

2-amino-3-(2,5-dichlorothiophen-3-yl)propanoic acid hydrochloride

Structural Information

Molecular Formula

C₇H₇Cl₂NO₂S

SMILES

C1=C(SC(=C1CC(C(=O)O)N)Cl)Cl

InChI

InChI=1S/C7H7Cl2NO2S/c8-5-2-3(6(9)13-5)1-4(10)7(11)12/h2,4H,1,10H2,(H,11,12)

InChIKey

VORSHCWTZIFIRK-UHFFFAOYSA-N

Compound name

2-amino-3-(2,5-dichlorothiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 238.95746 Da
Monoisotopic Mass: 0.2
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]+	239.964736	146.9
[M+Na]+	261.946678	156.1
[M-H]-	237.950184	149.1
[M+NH4]+	256.991283	167.0
[M+K]+	277.920618	150.7
[M+H-H2O]+	221.954720	144.0
[M+HCOO]-	283.955661	155.3
[M+CH3COO]-	297.971311	186.5
[M+Na-2H]-	259.932126	144.8
[M]+	238.95691142	149.7
[M]-	238.95800858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe