CID 59184

2-(phenylthio)ethyl nicotinate

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1=CC=C(C=C1)SCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C14H13NO2S/c16-14(12-5-4-8-15-11-12)17-9-10-18-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKey
JEBKONQKBZQPBQ-UHFFFAOYSA-N
Compound name
2-phenylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.073976 156.9
[M+Na]+ 282.055918 163.9
[M-H]- 258.059424 162.1
[M+NH4]+ 277.100523 172.5
[M+K]+ 298.029858 159.8
[M+H-H2O]+ 242.063960 148.7
[M+HCOO]- 304.064901 174.7
[M+CH3COO]- 318.080551 191.8
[M+Na-2H]- 280.041366 160.9
[M]+ 259.06615142 160.1
[M]- 259.06724858 160.1
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.