CID 4962424

4-ethyl 2-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate

Structural Information

Molecular Formula
C12H15NO6S
SMILES
CCOC(=O)C1=C(SC(=C1CC(=O)OC)C(=O)OC)N
InChI
InChI=1S/C12H15NO6S/c1-4-19-11(15)8-6(5-7(14)17-2)9(12(16)18-3)20-10(8)13/h4-5,13H2,1-3H3
InChIKey
QNENXDSSWQXDDL-UHFFFAOYSA-N
Compound name
4-O-ethyl 2-O-methyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.062 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06928 166.8
[M+Na]+ 324.05122 173.8
[M-H]- 300.05472 170.4
[M+NH4]+ 319.09582 183.7
[M+K]+ 340.02516 173.0
[M+H-H2O]+ 284.05926 160.7
[M+HCOO]- 346.06020 184.7
[M+CH3COO]- 360.07585 202.6
[M+Na-2H]- 322.03667 162.9
[M]+ 301.06145 174.4
[M]- 301.06255 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.