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: 9
Patents: 303.1293 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	304.136576	173.3
[M+Na]+	326.118518	181.0
[M-H]-	302.122024	180.3
[M+NH4]+	321.163123	190.8
[M+K]+	342.092458	176.9
[M+H-H2O]+	286.126560	166.9
[M+HCOO]-	348.127501	190.7
[M+CH3COO]-	362.143151	205.4
[M+Na-2H]-	324.103966	171.7
[M]+	303.12875142	177.0
[M]-	303.12984858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe