CID 53493430

Methyl 2-amino-5-cyclohexylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

COC(=O)C1=C(SC(=C1)C2CCCCC2)N

InChI

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

InChIKey

SVUCTYASPQFMPN-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-cyclohexylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 239.098 Da
Monoisotopic Mass: 3.9
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]+	240.105276	154.6
[M+Na]+	262.087218	160.2
[M-H]-	238.090724	160.5
[M+NH4]+	257.131823	174.0
[M+K]+	278.061158	157.3
[M+H-H2O]+	222.095260	148.4
[M+HCOO]-	284.096201	170.9
[M+CH3COO]-	298.111851	190.6
[M+Na-2H]-	260.072666	152.4
[M]+	239.09745142	152.5
[M]-	239.09854858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe