CID 603372

4-tert-butyl 2-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CCOC(=O)C1=C(C(=C(S1)N)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C13H19NO4S/c1-6-17-12(16)9-7(2)8(10(14)19-9)11(15)18-13(3,4)5/h6,14H2,1-5H3
InChIKey
QYLQUYTXTCGZMY-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 2-O-ethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1035 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11078 166.5
[M+Na]+ 308.09272 174.0
[M-H]- 284.09622 170.3
[M+NH4]+ 303.13732 184.7
[M+K]+ 324.06666 172.4
[M+H-H2O]+ 268.10076 161.2
[M+HCOO]- 330.10170 183.0
[M+CH3COO]- 344.11735 201.5
[M+Na-2H]- 306.07817 163.8
[M]+ 285.10295 172.5
[M]- 285.10405 172.5
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.