CID 727606

Ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C(C)(C)C)N
InChI
InChI=1S/C17H21NO2S/c1-5-20-16(19)14-13(10-21-15(14)18)11-6-8-12(9-7-11)17(2,3)4/h6-10H,5,18H2,1-4H3
InChIKey
CVICNZAIGJEBRL-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

303.1293 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13658 173.3
[M+Na]+ 326.11852 181.0
[M-H]- 302.12202 180.3
[M+NH4]+ 321.16312 190.8
[M+K]+ 342.09246 176.9
[M+H-H2O]+ 286.12656 166.9
[M+HCOO]- 348.12750 190.7
[M+CH3COO]- 362.14315 205.4
[M+Na-2H]- 324.10397 171.7
[M]+ 303.12875 177.0
[M]- 303.12985 177.0
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