CID 3064048

2-(benzylthio)ethyl nicotinate

Structural Information

Molecular Formula
C15H15NO2S
SMILES
C1=CC=C(C=C1)CSCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C15H15NO2S/c17-15(14-7-4-8-16-11-14)18-9-10-19-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKey
NOCMOMLHYMVNAN-UHFFFAOYSA-N
Compound name
2-benzylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.08234 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08962 161.4
[M+Na]+ 296.07156 167.9
[M-H]- 272.07506 166.3
[M+NH4]+ 291.11616 176.3
[M+K]+ 312.04550 163.6
[M+H-H2O]+ 256.07960 152.9
[M+HCOO]- 318.08054 178.7
[M+CH3COO]- 332.09619 194.7
[M+Na-2H]- 294.05701 164.8
[M]+ 273.08179 164.9
[M]- 273.08289 164.9
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.