CID 1573152

4-ethyl 2-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

Structural Information

Molecular Formula

C₁₂H₁₇NO₅S

SMILES

CCOC(=O)C1=C(SC(=C1C)C(=O)OCCOC)N

InChI

InChI=1S/C12H17NO5S/c1-4-17-11(14)8-7(2)9(19-10(8)13)12(15)18-6-5-16-3/h4-6,13H2,1-3H3

InChIKey

KHLUOAZWYONYCR-UHFFFAOYSA-N

Compound name

4-O-ethyl 2-O-(2-methoxyethyl) 5-amino-3-methylthiophene-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 287.08273 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]+	288.090006	164.7
[M+Na]+	310.071948	172.0
[M-H]-	286.075454	168.3
[M+NH4]+	305.116553	182.5
[M+K]+	326.045888	170.6
[M+H-H2O]+	270.079990	158.6
[M+HCOO]-	332.080931	183.3
[M+CH3COO]-	346.096581	200.9
[M+Na-2H]-	308.057396	161.6
[M]+	287.08218142	172.3
[M]-	287.08327858	172.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.