CID 2741370

58168-20-0

Structural Information

Molecular Formula
C12H14N2O4S
SMILES
CCOC(=O)CC1=C(SC(=C1C#N)N)C(=O)OCC
InChI
InChI=1S/C12H14N2O4S/c1-3-17-9(15)5-7-8(6-13)11(14)19-10(7)12(16)18-4-2/h3-5,14H2,1-2H3
InChIKey
FLAGIUJSXKJCOB-UHFFFAOYSA-N
Compound name
ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

282.0674 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07468 168.2
[M+Na]+ 305.05662 177.6
[M-H]- 281.06012 171.8
[M+NH4]+ 300.10122 184.4
[M+K]+ 321.03056 175.6
[M+H-H2O]+ 265.06466 155.5
[M+HCOO]- 327.06560 183.2
[M+CH3COO]- 341.08125 210.3
[M+Na-2H]- 303.04207 165.1
[M]+ 282.06685 168.6
[M]- 282.06795 168.6
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.