CID 2756552

108354-78-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

COC(=O)C1=C(SC2=C1CCCC2)N

InChI

InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3

InChIKey

DKYYKIHEIOOWRB-UHFFFAOYSA-N

Compound name

methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 100
Patents: 211.0667 Da
Monoisotopic Mass: 2.9
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]+	212.07398	144.5
[M+Na]+	234.05592	153.7
[M+NH4]+	229.10052	153.6
[M+K]+	250.02986	148.2
[M-H]-	210.05942	146.6
[M+Na-2H]-	232.04137	147.6
[M]+	211.06615	146.6
[M]-	211.06725	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe