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

4
Patents

239.098 Da
Monoisotopic Mass

4.2
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

literature stripe

Patent stripe

patents stripe