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]+ 212.07398 145.1
[M+Na]+ 234.05592 152.3
[M-H]- 210.05942 147.2
[M+NH4]+ 229.10052 163.0
[M+K]+ 250.02986 149.9
[M+H-H2O]+ 194.06396 138.2
[M+HCOO]- 256.06490 162.5
[M+CH3COO]- 270.08055 184.1
[M+Na-2H]- 232.04137 148.3
[M]+ 211.06615 149.5
[M]- 211.06725 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.