CID 202685

Nicotinic acid, 4-(2-chloroethylthio)-

Structural Information

Molecular Formula
C8H8ClNO2S
SMILES
C1=CN=CC(=C1SCCCl)C(=O)O
InChI
InChI=1S/C8H8ClNO2S/c9-2-4-13-7-1-3-10-5-6(7)8(11)12/h1,3,5H,2,4H2,(H,11,12)
InChIKey
IHESCFOJBNPJMK-UHFFFAOYSA-N
Compound name
4-(2-chloroethylsulfanyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.99643 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.00371 143.0
[M+Na]+ 239.98565 155.7
[M+NH4]+ 235.03025 151.2
[M+K]+ 255.95959 147.5
[M-H]- 215.98915 143.9
[M+Na-2H]- 237.97110 148.5
[M]+ 216.99588 145.7
[M]- 216.99698 145.7
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.