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]+ 274.089616 161.4
[M+Na]+ 296.071558 167.9
[M-H]- 272.075064 166.3
[M+NH4]+ 291.116163 176.3
[M+K]+ 312.045498 163.6
[M+H-H2O]+ 256.079600 152.9
[M+HCOO]- 318.080541 178.7
[M+CH3COO]- 332.096191 194.7
[M+Na-2H]- 294.057006 164.8
[M]+ 273.08179142 164.9
[M]- 273.08288858 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.