CID 58157649

1259287-72-3

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

COC(=O)C1=CC2=C(S1)CNCC2

InChI

InChI=1S/C9H11NO2S/c1-12-9(11)7-4-6-2-3-10-5-8(6)13-7/h4,10H,2-3,5H2,1H3

InChIKey

ZBFJJGBWKCYVDY-UHFFFAOYSA-N

Compound name

methyl 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 197.05106 Da
Monoisotopic Mass: 1.2
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]+	198.05834	141.2
[M+Na]+	220.04028	151.0
[M+NH4]+	215.08488	149.9
[M+K]+	236.01422	145.5
[M-H]-	196.04378	141.8
[M+Na-2H]-	218.02573	144.3
[M]+	197.05051	143.0
[M]-	197.05161	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe