CID 5282562

104680-25-3

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S

SMILES

CCOC(=O)C1=CSC(=C1C(=O)OCC)N

InChI

InChI=1S/C10H13NO4S/c1-3-14-9(12)6-5-16-8(11)7(6)10(13)15-4-2/h5H,3-4,11H2,1-2H3

InChIKey

PUNYRKPPRGWNOC-UHFFFAOYSA-N

Compound name

diethyl 2-aminothiophene-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 243.05653 Da
Monoisotopic Mass: 2.2
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]+	244.06381	153.8
[M+Na]+	266.04575	161.4
[M-H]-	242.04925	157.5
[M+NH4]+	261.09035	173.2
[M+K]+	282.01969	159.8
[M+H-H2O]+	226.05379	147.9
[M+HCOO]-	288.05473	172.9
[M+CH3COO]-	302.07038	191.5
[M+Na-2H]-	264.03120	152.0
[M]+	243.05598	158.9
[M]-	243.05708	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe