CID 145915104

Methyl 3-amino-4,5-dichlorothiophene-2-carboxylate

Structural Information

Molecular Formula

C₆H₅Cl₂NO₂S

SMILES

COC(=O)C1=C(C(=C(S1)Cl)Cl)N

InChI

InChI=1S/C6H5Cl2NO2S/c1-11-6(10)4-3(9)2(7)5(8)12-4/h9H2,1H3

InChIKey

YIQGXQXDGLZPOK-UHFFFAOYSA-N

Compound name

methyl 3-amino-4,5-dichlorothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 224.9418 Da
Monoisotopic Mass: 3.2
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]+	225.949076	142.5
[M+Na]+	247.931018	153.8
[M-H]-	223.934524	146.6
[M+NH4]+	242.975623	164.3
[M+K]+	263.904958	149.0
[M+H-H2O]+	207.939060	139.7
[M+HCOO]-	269.940001	153.6
[M+CH3COO]-	283.955651	185.7
[M+Na-2H]-	245.916466	141.6
[M]+	224.94125142	147.6
[M]-	224.94234858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe