CID 202686

4-(2-chloroethylthio)nicotinic acid methyl ester

Structural Information

Molecular Formula
C9H10ClNO2S
SMILES
COC(=O)C1=C(C=CN=C1)SCCCl
InChI
InChI=1S/C9H10ClNO2S/c1-13-9(12)7-6-11-4-2-8(7)14-5-3-10/h2,4,6H,3,5H2,1H3
InChIKey
OCDFSSSDQDARQA-UHFFFAOYSA-N
Compound name
methyl 4-(2-chloroethylsulfanyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.01208 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01936 144.7
[M+Na]+ 254.00130 153.8
[M-H]- 230.00480 147.4
[M+NH4]+ 249.04590 163.0
[M+K]+ 269.97524 149.9
[M+H-H2O]+ 214.00934 139.1
[M+HCOO]- 276.01028 157.8
[M+CH3COO]- 290.02593 186.0
[M+Na-2H]- 251.98675 147.4
[M]+ 231.01153 150.9
[M]- 231.01263 150.9
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.