CID 78537

4815-30-9

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C11H15NO4S/c1-4-15-10(13)7-6(3)8(17-9(7)12)11(14)16-5-2/h4-5,12H2,1-3H3

InChIKey

DGVXLHAJVRRLGV-UHFFFAOYSA-N

Compound name

diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 213
Patents: 257.07217 Da
Monoisotopic Mass: 2.9
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]+	258.079446	157.5
[M+Na]+	280.061388	165.5
[M-H]-	256.064894	161.3
[M+NH4]+	275.105993	176.6
[M+K]+	296.035328	163.7
[M+H-H2O]+	240.069430	151.7
[M+HCOO]-	302.070371	176.2
[M+CH3COO]-	316.086021	195.8
[M+Na-2H]-	278.046836	154.6
[M]+	257.07162142	163.3
[M]-	257.07271858	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe