CID 4715204

37572-22-8

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

CCOC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)C)N

InChI

InChI=1S/C14H15NO2S/c1-3-17-14(16)13-11(15)8-12(18-13)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3

InChIKey

AGQZOTASEBVECH-UHFFFAOYSA-N

Compound name

ethyl 3-amino-5-(4-methylphenyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 261.08234 Da
Monoisotopic Mass: 4.1
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]+	262.08962	159.8
[M+Na]+	284.07156	171.3
[M+NH4]+	279.11616	168.2
[M+K]+	300.04550	164.8
[M-H]-	260.07506	163.8
[M+Na-2H]-	282.05701	165.9
[M]+	261.08179	162.9
[M]-	261.08289	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe