CID 86207935

1443279-50-2

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CCOC(=O)C1=CC(=C(S1)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H17NO4S/c1-5-16-11(15)8-6-7(9(13)18-8)10(14)17-12(2,3)4/h6H,5,13H2,1-4H3
InChIKey
FVMDZIZYBLCADL-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 2-O-ethyl 5-aminothiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

271.08783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09511 163.0
[M+Na]+ 294.07705 170.1
[M-H]- 270.08055 166.6
[M+NH4]+ 289.12165 181.5
[M+K]+ 310.05099 168.7
[M+H-H2O]+ 254.08509 157.5
[M+HCOO]- 316.08603 179.9
[M+CH3COO]- 330.10168 197.2
[M+Na-2H]- 292.06250 161.4
[M]+ 271.08728 168.3
[M]- 271.08838 168.3
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

patents stripe