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]+ 268.13658 162.8
[M+Na]+ 290.11852 168.3
[M-H]- 266.12202 164.2
[M+NH4]+ 285.16312 178.5
[M+K]+ 306.09246 164.9
[M+H-H2O]+ 250.12656 155.0
[M+HCOO]- 312.12750 178.9
[M+CH3COO]- 326.14315 196.0
[M+Na-2H]- 288.10397 164.0
[M]+ 267.12875 168.6
[M]- 267.12985 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.