CID 3064052

2-(butylthio)ethyl nicotinate

Structural Information

Molecular Formula
C12H17NO2S
SMILES
CCCCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C12H17NO2S/c1-2-3-8-16-9-7-15-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3
InChIKey
NCQRKPBHENVSNU-UHFFFAOYSA-N
Compound name
2-butylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.098 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 154.0
[M+Na]+ 262.08722 160.3
[M-H]- 238.09072 155.7
[M+NH4]+ 257.13182 170.8
[M+K]+ 278.06116 157.4
[M+H-H2O]+ 222.09526 146.6
[M+HCOO]- 284.09620 170.7
[M+CH3COO]- 298.11185 190.1
[M+Na-2H]- 260.07267 156.2
[M]+ 239.09745 159.1
[M]- 239.09855 159.1
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.