CID 693902

Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)N

InChI

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

InChIKey

SXONDAWSQJWZEO-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 47
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]+	262.089616	159.3
[M+Na]+	284.071558	168.0
[M-H]-	260.075064	166.5
[M+NH4]+	279.116163	178.4
[M+K]+	300.045498	164.0
[M+H-H2O]+	244.079600	152.9
[M+HCOO]-	306.080541	179.3
[M+CH3COO]-	320.096191	196.7
[M+Na-2H]-	282.057006	158.2
[M]+	261.08179142	162.5
[M]-	261.08288858	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe