CID 50992830

844502-63-2

Structural Information

Molecular Formula

C₉H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C9H11NO4S/c1-3-14-9(12)6-5(8(11)13-2)4-15-7(6)10/h4H,3,10H2,1-2H3

InChIKey

JPILDOOERAALDC-UHFFFAOYSA-N

Compound name

3-O-ethyl 4-O-methyl 2-aminothiophene-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 229.04088 Da
Monoisotopic Mass: 1.9
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]+	230.04816	150.8
[M+Na]+	252.03010	158.6
[M+NH4]+	247.07470	157.1
[M+K]+	268.00404	155.3
[M-H]-	228.03360	150.5
[M+Na-2H]-	250.01555	152.6
[M]+	229.04033	151.8
[M]-	229.04143	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe