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]+ 286.110776 166.5
[M+Na]+ 308.092718 174.0
[M-H]- 284.096224 170.3
[M+NH4]+ 303.137323 184.7
[M+K]+ 324.066658 172.4
[M+H-H2O]+ 268.100760 161.2
[M+HCOO]- 330.101701 183.0
[M+CH3COO]- 344.117351 201.5
[M+Na-2H]- 306.078166 163.8
[M]+ 285.10295142 172.5
[M]- 285.10404858 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.