CID 34050

2-(ethylthio)ethyl nicotinate

Structural Information

Molecular Formula
C10H13NO2S
SMILES
CCSCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C10H13NO2S/c1-2-14-7-6-13-10(12)9-4-3-5-11-8-9/h3-5,8H,2,6-7H2,1H3
InChIKey
YYHAPAOVKCWFIA-UHFFFAOYSA-N
Compound name
2-ethylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.073976 145.1
[M+Na]+ 234.055918 152.3
[M-H]- 210.059424 147.2
[M+NH4]+ 229.100523 163.0
[M+K]+ 250.029858 149.9
[M+H-H2O]+ 194.063960 138.2
[M+HCOO]- 256.064901 162.5
[M+CH3COO]- 270.080551 184.1
[M+Na-2H]- 232.041366 148.3
[M]+ 211.06615142 149.5
[M]- 211.06724858 149.5
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.