CID 78262

4506-71-2

Structural Information

Molecular Formula
C11H15NO2S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)N
InChI
InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChIKey
CDYVTVLXEWMCHU-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

510
Patents

225.08235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08963 149.3
[M+Na]+ 248.07157 156.3
[M-H]- 224.07507 153.2
[M+NH4]+ 243.11617 170.6
[M+K]+ 264.04551 153.5
[M+H-H2O]+ 208.07961 144.1
[M+HCOO]- 270.08055 165.7
[M+CH3COO]- 284.09620 189.1
[M+Na-2H]- 246.05702 149.4
[M]+ 225.08180 149.7
[M]- 225.08290 149.7
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