CID 59186

101952-74-3

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

C1=CC(=CN=C1)CSCCOC(=O)C2=CN=CC=C2

InChI

InChI=1S/C14H14N2O2S/c17-14(13-4-2-6-16-10-13)18-7-8-19-11-12-3-1-5-15-9-12/h1-6,9-10H,7-8,11H2

InChIKey

TWRHWXDYSHWBEW-UHFFFAOYSA-N

Compound name

2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.0776 Da
Monoisotopic Mass: 1.8
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]+	275.084876	160.7
[M+Na]+	297.066818	167.7
[M-H]-	273.070324	164.3
[M+NH4]+	292.111423	174.2
[M+K]+	313.040758	163.3
[M+H-H2O]+	257.074860	151.6
[M+HCOO]-	319.075801	177.1
[M+CH3COO]-	333.091451	194.5
[M+Na-2H]-	295.052266	164.7
[M]+	274.07705142	164.2
[M]-	274.07814858	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.