CID 2788860

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

Structural Information

Molecular Formula
C12H17NO2S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)N
InChI
InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
InChIKey
WSOISFMHBFFWRQ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

60
Patents

239.098 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 153.5
[M+Na]+ 262.08722 161.0
[M-H]- 238.09072 157.6
[M+NH4]+ 257.13182 174.6
[M+K]+ 278.06116 157.9
[M+H-H2O]+ 222.09526 148.4
[M+HCOO]- 284.09620 169.5
[M+CH3COO]- 298.11185 193.3
[M+Na-2H]- 260.07267 152.6
[M]+ 239.09745 154.6
[M]- 239.09855 154.6
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