CID 3064055

2-(cyclohexylthio)ethyl nicotinate

Structural Information

Molecular Formula
C14H19NO2S
SMILES
C1CCC(CC1)SCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C14H19NO2S/c16-14(12-5-4-8-15-11-12)17-9-10-18-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2
InChIKey
ICNZVXHRYKCXET-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.11365 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12093 160.6
[M+Na]+ 288.10287 164.4
[M-H]- 264.10637 164.5
[M+NH4]+ 283.14747 175.6
[M+K]+ 304.07681 161.1
[M+H-H2O]+ 248.11091 152.3
[M+HCOO]- 310.11185 174.0
[M+CH3COO]- 324.12750 192.8
[M+Na-2H]- 286.08832 161.7
[M]+ 265.11310 159.6
[M]- 265.11420 159.6
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.