CID 6433207

627-72-5

Structural Information

Molecular Formula

C₅H₇Cl₂NO₂S

SMILES

C([C@@H](C(=O)O)N)S/C(=C/Cl)/Cl

InChI

InChI=1S/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1

InChIKey

PJIHCWJOTSJIPQ-AGFFZDDWSA-N

Compound name

(2R)-2-amino-3-[(Z)-1,2-dichloroethenyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 161
References: 348
Patents: 214.95746 Da
Monoisotopic Mass: -1.1
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]+	215.96474	139.1
[M+Na]+	237.94668	145.8
[M-H]-	213.95018	137.4
[M+NH4]+	232.99128	157.9
[M+K]+	253.92062	141.0
[M+H-H2O]+	197.95472	136.7
[M+HCOO]-	259.95566	145.0
[M+CH3COO]-	273.97131	182.2
[M+Na-2H]-	235.93213	137.7
[M]+	214.95691	140.3
[M]-	214.95801	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe