CID 14050402

2228891-40-3

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

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

InChI

InChI=1S/C6H6ClNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3

InChIKey

QOVUXEZDKNHSJE-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-chlorothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 190.98077 Da
Monoisotopic Mass: 2.6
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]+	191.98805	136.5
[M+Na]+	213.96999	146.9
[M-H]-	189.97349	140.8
[M+NH4]+	209.01459	159.2
[M+K]+	229.94393	143.4
[M+H-H2O]+	173.97803	132.5
[M+HCOO]-	235.97897	152.7
[M+CH3COO]-	249.99462	179.8
[M+Na-2H]-	211.95544	137.0
[M]+	190.98022	140.5
[M]-	190.98132	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe