CID 84698744

2377033-19-5

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 162.1
[M+NH4]+ 253.10052 159.5
[M+K]+ 274.02986 155.5
[M-H]- 234.05942 153.2
[M+Na-2H]- 256.04137 155.7
[M]+ 235.06615 153.3
[M]- 235.06725 153.3
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.