CID 2824064

20699-85-8

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

COC(=O)C1=CC2=C(S1)C=CC(=C2)N

InChI

InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3

InChIKey

SIMBULBEQVHFPK-UHFFFAOYSA-N

Compound name

methyl 5-amino-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 132
Patents: 207.0354 Da
Monoisotopic Mass: 2.4
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]+	208.04268	141.7
[M+Na]+	230.02462	153.6
[M+NH4]+	225.06922	150.9
[M+K]+	245.99856	147.6
[M-H]-	206.02812	144.4
[M+Na-2H]-	228.01007	147.3
[M]+	207.03485	144.6
[M]-	207.03595	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe