CID 59185

101952-73-2

Structural Information

Molecular Formula
C11H15NO2S
SMILES
CCCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C11H15NO2S/c1-2-7-15-8-6-14-11(13)10-4-3-5-12-9-10/h3-5,9H,2,6-8H2,1H3
InChIKey
ONMGOZLNJYTEJK-UHFFFAOYSA-N
Compound name
2-propylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.08235 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.089626 149.6
[M+Na]+ 248.071568 156.3
[M-H]- 224.075074 151.5
[M+NH4]+ 243.116173 166.9
[M+K]+ 264.045508 153.7
[M+H-H2O]+ 208.079610 142.4
[M+HCOO]- 270.080551 166.6
[M+CH3COO]- 284.096201 187.1
[M+Na-2H]- 246.057016 152.2
[M]+ 225.08180142 154.3
[M]- 225.08289858 154.3
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.