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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 154.6
[M+Na]+ 262.08722 160.2
[M-H]- 238.09072 160.5
[M+NH4]+ 257.13182 174.0
[M+K]+ 278.06116 157.3
[M+H-H2O]+ 222.09526 148.4
[M+HCOO]- 284.09620 170.9
[M+CH3COO]- 298.11185 190.6
[M+Na-2H]- 260.07267 152.4
[M]+ 239.09745 152.5
[M]- 239.09855 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe