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]+ 254.120926 158.4
[M+Na]+ 276.102868 164.3
[M-H]- 252.106374 160.0
[M+NH4]+ 271.147473 174.7
[M+K]+ 292.076808 161.2
[M+H-H2O]+ 236.110910 150.8
[M+HCOO]- 298.111851 174.8
[M+CH3COO]- 312.127501 193.0
[M+Na-2H]- 274.088316 160.1
[M]+ 253.11310142 163.9
[M]- 253.11419858 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.