CID 84678868

1783953-25-2

Structural Information

Molecular Formula

C₅H₃Cl₂NO₂S

SMILES

C(C1=C(SC(=N1)Cl)Cl)C(=O)O

InChI

InChI=1S/C5H3Cl2NO2S/c6-4-2(1-3(9)10)8-5(7)11-4/h1H2,(H,9,10)

InChIKey

MZKBSIOEYNFNMB-UHFFFAOYSA-N

Compound name

2-(2,5-dichloro-1,3-thiazol-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 210.92615 Da
Monoisotopic Mass: 2.4
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]+	211.933426	136.2
[M+Na]+	233.915368	147.5
[M-H]-	209.918874	137.9
[M+NH4]+	228.959973	156.9
[M+K]+	249.889308	142.7
[M+H-H2O]+	193.923410	132.9
[M+HCOO]-	255.924351	144.6
[M+CH3COO]-	269.940001	178.2
[M+Na-2H]-	231.900816	136.5
[M]+	210.92560142	140.8
[M]-	210.92669858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe