CID 59178

101952-67-4

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

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

InChI

InChI=1S/C9H11NO2S/c1-13-6-5-12-9(11)8-3-2-4-10-7-8/h2-4,7H,5-6H2,1H3

InChIKey

RBIKYSUIHYRVQL-UHFFFAOYSA-N

Compound name

2-methylsulfanylethyl pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.05106 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]+	198.05834	140.6
[M+Na]+	220.04028	148.3
[M-H]-	196.04378	143.0
[M+NH4]+	215.08488	159.1
[M+K]+	236.01422	146.1
[M+H-H2O]+	180.04832	133.9
[M+HCOO]-	242.04926	158.3
[M+CH3COO]-	256.06491	181.1
[M+Na-2H]-	218.02573	144.3
[M]+	197.05051	144.6
[M]-	197.05161	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe