CID 59181

2-(phenethylthio)ethyl nicotinate

Structural Information

Molecular Formula
C16H17NO2S
SMILES
C1=CC=C(C=C1)CCSCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C16H17NO2S/c18-16(15-7-4-9-17-13-15)19-10-12-20-11-8-14-5-2-1-3-6-14/h1-7,9,13H,8,10-12H2
InChIKey
AKFDAYXHDDOXQC-UHFFFAOYSA-N
Compound name
2-(2-phenylethylsulfanyl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 165.8
[M+Na]+ 310.08722 171.9
[M-H]- 286.09072 170.5
[M+NH4]+ 305.13182 180.1
[M+K]+ 326.06116 167.3
[M+H-H2O]+ 270.09526 157.1
[M+HCOO]- 332.09620 182.8
[M+CH3COO]- 346.11185 197.7
[M+Na-2H]- 308.07267 168.7
[M]+ 287.09745 169.6
[M]- 287.09855 169.6
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.