CID 59173

2-(hexylthio)ethyl nicotinate

Structural Information

Molecular Formula
C14H21NO2S
SMILES
CCCCCCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C14H21NO2S/c1-2-3-4-5-10-18-11-9-17-14(16)13-7-6-8-15-12-13/h6-8,12H,2-5,9-11H2,1H3
InChIKey
VLJAYAMTEKTAMW-UHFFFAOYSA-N
Compound name
2-hexylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.136576 162.8
[M+Na]+ 290.118518 168.3
[M-H]- 266.122024 164.2
[M+NH4]+ 285.163123 178.5
[M+K]+ 306.092458 164.9
[M+H-H2O]+ 250.126560 155.0
[M+HCOO]- 312.127501 178.9
[M+CH3COO]- 326.143151 196.0
[M+Na-2H]- 288.103966 164.0
[M]+ 267.12875142 168.6
[M]- 267.12984858 168.6
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.