CID 610241

Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CCC1CCC2=C(C1)SC(=C2C(=O)OCC)N
InChI
InChI=1S/C13H19NO2S/c1-3-8-5-6-9-10(7-8)17-12(14)11(9)13(15)16-4-2/h8H,3-7,14H2,1-2H3
InChIKey
KECVYBAUBFEMBT-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

253.11365 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 158.0
[M+Na]+ 276.10287 165.0
[M-H]- 252.10637 161.9
[M+NH4]+ 271.14747 178.5
[M+K]+ 292.07681 161.7
[M+H-H2O]+ 236.11091 152.7
[M+HCOO]- 298.11185 173.7
[M+CH3COO]- 312.12750 196.3
[M+Na-2H]- 274.08832 156.6
[M]+ 253.11310 159.5
[M]- 253.11420 159.5
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