CID 716974

Methyl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₂S

SMILES

COC(=O)C1=C(SC=C1C2=C(C=C(C=C2)Cl)Cl)N

InChI

InChI=1S/C12H9Cl2NO2S/c1-17-12(16)10-8(5-18-11(10)15)7-3-2-6(13)4-9(7)14/h2-5H,15H2,1H3

InChIKey

GIOFCQOUWOEQFQ-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-(2,4-dichlorophenyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.9731 Da
Monoisotopic Mass: 4.5
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]+	301.980376	163.6
[M+Na]+	323.962318	174.9
[M-H]-	299.965824	170.8
[M+NH4]+	319.006923	182.6
[M+K]+	339.936258	168.5
[M+H-H2O]+	283.970360	159.4
[M+HCOO]-	345.971301	174.5
[M+CH3COO]-	359.986951	200.1
[M+Na-2H]-	321.947766	161.7
[M]+	300.97255142	169.6
[M]-	300.97364858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.