CID 59180

2-(pentylthio)ethyl nicotinate

Structural Information

Molecular Formula
C13H19NO2S
SMILES
CCCCCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C13H19NO2S/c1-2-3-4-9-17-10-8-16-13(15)12-6-5-7-14-11-12/h5-7,11H,2-4,8-10H2,1H3
InChIKey
PFLAIDJOORTPCT-UHFFFAOYSA-N
Compound name
2-pentylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12093 158.4
[M+Na]+ 276.10287 164.3
[M-H]- 252.10637 160.0
[M+NH4]+ 271.14747 174.7
[M+K]+ 292.07681 161.2
[M+H-H2O]+ 236.11091 150.8
[M+HCOO]- 298.11185 174.8
[M+CH3COO]- 312.12750 193.0
[M+Na-2H]- 274.08832 160.1
[M]+ 253.11310 163.9
[M]- 253.11420 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.