CID 1578119

685854-20-0

Structural Information

Molecular Formula
C12H15NO4S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC=C)N
InChI
InChI=1S/C12H15NO4S/c1-4-6-17-12(15)9-7(3)8(10(13)18-9)11(14)16-5-2/h4H,1,5-6,13H2,2-3H3
InChIKey
LDJGWUJEDBDFMZ-UHFFFAOYSA-N
Compound name
4-O-ethyl 2-O-prop-2-enyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.07217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07945 161.0
[M+Na]+ 292.06139 168.8
[M-H]- 268.06489 164.7
[M+NH4]+ 287.10599 179.5
[M+K]+ 308.03533 166.2
[M+H-H2O]+ 252.06943 155.1
[M+HCOO]- 314.07037 179.6
[M+CH3COO]- 328.08602 197.9
[M+Na-2H]- 290.04684 157.6
[M]+ 269.07162 166.5
[M]- 269.07272 166.5
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.