CID 58157529

1396762-11-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

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

InChI

InChI=1S/C10H13NO2S/c1-2-13-10(12)8-5-7-3-4-11-6-9(7)14-8/h5,11H,2-4,6H2,1H3

InChIKey

KEZGGJBGQAHGRQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 211.0667 Da
Monoisotopic Mass: 1.6
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	145.6
[M+Na]+	234.05592	152.8
[M-H]-	210.05942	147.2
[M+NH4]+	229.10052	165.9
[M+K]+	250.02986	149.8
[M+H-H2O]+	194.06396	140.1
[M+HCOO]-	256.06490	159.4
[M+CH3COO]-	270.08055	180.7
[M+Na-2H]-	232.04137	146.7
[M]+	211.06615	145.7
[M]-	211.06725	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe