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]+ 240.105276 154.0
[M+Na]+ 262.087218 160.3
[M-H]- 238.090724 155.7
[M+NH4]+ 257.131823 170.8
[M+K]+ 278.061158 157.4
[M+H-H2O]+ 222.095260 146.6
[M+HCOO]- 284.096201 170.7
[M+CH3COO]- 298.111851 190.1
[M+Na-2H]- 260.072666 156.2
[M]+ 239.09745142 159.1
[M]- 239.09854858 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.