CID 50988559

Methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

COC(=O)C1=C(C2=CC=CC=C2S1)CN

InChI

InChI=1S/C11H11NO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6,12H2,1H3

InChIKey

OGCGSQALZHWLMW-UHFFFAOYSA-N

Compound name

methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.05106 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	222.058336	146.0
[M+Na]+	244.040278	156.2
[M-H]-	220.043784	151.2
[M+NH4]+	239.084883	167.9
[M+K]+	260.014218	152.7
[M+H-H2O]+	204.048320	140.7
[M+HCOO]-	266.049261	166.8
[M+CH3COO]-	280.064911	188.1
[M+Na-2H]-	242.025726	148.9
[M]+	221.05051142	150.7
[M]-	221.05160858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.