CID 84698744

Methyl 4-(2-aminoethyl)-1-benzothiophene-2-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H13NO2S
SMILES
COC(=O)C1=CC2=C(C=CC=C2S1)CCN
InChI
InChI=1S/C12H13NO2S/c1-15-12(14)11-7-9-8(5-6-13)3-2-4-10(9)16-11/h2-4,7H,5-6,13H2,1H3
InChIKey
PYUJADNOWHIJBF-UHFFFAOYSA-N
Compound name
methyl 4-(2-aminoethyl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.0667 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 150.6
[M+Na]+ 258.05592 160.4
[M-H]- 234.05942 155.6
[M+NH4]+ 253.10052 171.9
[M+K]+ 274.02986 156.6
[M+H-H2O]+ 218.06396 145.1
[M+HCOO]- 280.06490 171.1
[M+CH3COO]- 294.08055 191.1
[M+Na-2H]- 256.04137 152.9
[M]+ 235.06615 155.6
[M]- 235.06725 155.6
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

No patent data available for this compound.