CID 1490788

338393-14-9

Structural Information

Molecular Formula
C11H13NO6S
SMILES
COC(=O)CC1=C(SC(=C1C(=O)OC)N)C(=O)OC
InChI
InChI=1S/C11H13NO6S/c1-16-6(13)4-5-7(10(14)17-2)9(12)19-8(5)11(15)18-3/h4,12H2,1-3H3
InChIKey
WUCNAODMAXHOTQ-UHFFFAOYSA-N
Compound name
dimethyl 5-amino-3-(2-methoxy-2-oxoethyl)thiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.04636 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05364 162.2
[M+Na]+ 310.03558 169.7
[M-H]- 286.03908 166.0
[M+NH4]+ 305.08018 179.7
[M+K]+ 326.00952 169.1
[M+H-H2O]+ 270.04362 156.3
[M+HCOO]- 332.04456 180.5
[M+CH3COO]- 346.06021 199.6
[M+Na-2H]- 308.02103 158.8
[M]+ 287.04581 169.5
[M]- 287.04691 169.5
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.