CID 292644

40106-13-6

Structural Information

Molecular Formula

C₁₂H₁₇NO₂S

SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)N

InChI

InChI=1S/C12H17NO2S/c1-2-15-12(14)10-8-6-4-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3

InChIKey

XTUHIGALMIGZST-UHFFFAOYSA-N

Compound name

ethyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 61
Patents: 239.098 Da
Monoisotopic Mass: 3.8
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]+	240.10528	151.7
[M+Na]+	262.08722	158.5
[M+NH4]+	257.13182	159.4
[M+K]+	278.06116	154.6
[M-H]-	238.09072	153.2
[M+Na-2H]-	260.07267	154.2
[M]+	239.09745	153.3
[M]-	239.09855	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe