CID 12745726

79807-38-8

Structural Information

Molecular Formula

C₆H₅Cl₂NO₂S

SMILES

CCOC(=O)C1=NC(=C(S1)Cl)Cl

InChI

InChI=1S/C6H5Cl2NO2S/c1-2-11-6(10)5-9-3(7)4(8)12-5/h2H2,1H3

InChIKey

NGZQHWGVYVNKKC-UHFFFAOYSA-N

Compound name

ethyl 4,5-dichloro-1,3-thiazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 224.9418 Da
Monoisotopic Mass: 3.4
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]+	225.94908	140.8
[M+Na]+	247.93102	152.2
[M-H]-	223.93452	143.8
[M+NH4]+	242.97562	161.7
[M+K]+	263.90496	148.1
[M+H-H2O]+	207.93906	137.0
[M+HCOO]-	269.94000	150.3
[M+CH3COO]-	283.95565	183.0
[M+Na-2H]-	245.91647	141.0
[M]+	224.94125	147.6
[M]-	224.94235	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe