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

7
Patents

271.08783 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.095106 163.0
[M+Na]+ 294.077048 170.1
[M-H]- 270.080554 166.6
[M+NH4]+ 289.121653 181.5
[M+K]+ 310.050988 168.7
[M+H-H2O]+ 254.085090 157.5
[M+HCOO]- 316.086031 179.9
[M+CH3COO]- 330.101681 197.2
[M+Na-2H]- 292.062496 161.4
[M]+ 271.08728142 168.3
[M]- 271.08837858 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