CID 82659266

2260931-75-5

Structural Information

Molecular Formula

C₇H₈ClNO₂S

SMILES

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

InChI

InChI=1S/C7H8ClNO2S/c8-6-2-4(3-12-6)1-5(9)7(10)11/h2-3,5H,1,9H2,(H,10,11)

InChIKey

KCKBVFFCLXOLQG-UHFFFAOYSA-N

Compound name

2-amino-3-(5-chlorothiophen-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 204.99643 Da
Monoisotopic Mass: -0.8
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]+	206.00371	141.7
[M+Na]+	227.98565	149.9
[M-H]-	203.98915	144.1
[M+NH4]+	223.03025	162.6
[M+K]+	243.95959	145.8
[M+H-H2O]+	187.99369	137.5
[M+HCOO]-	249.99463	155.1
[M+CH3COO]-	264.01028	180.6
[M+Na-2H]-	225.97110	140.8
[M]+	204.99588	143.3
[M]-	204.99698	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe