CID 15889778

Methyl 2-amino-4-cyclohexylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

COC(=O)C1=C(SC=C1C2CCCCC2)N

InChI

InChI=1S/C12H17NO2S/c1-15-12(14)10-9(7-16-11(10)13)8-5-3-2-4-6-8/h7-8H,2-6,13H2,1H3

InChIKey

GOUVICCLXVZKIE-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-cyclohexylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 239.098 Da
Monoisotopic Mass: 4.2
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]+	240.10528	153.9
[M+Na]+	262.08722	162.7
[M+NH4]+	257.13182	162.5
[M+K]+	278.06116	157.1
[M-H]-	238.09072	157.4
[M+Na-2H]-	260.07267	158.2
[M]+	239.09745	156.3
[M]-	239.09855	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe