CID 202687

Nicotinamide, 4-(2-chloroethylthio)-

Structural Information

Molecular Formula
C8H9ClN2OS
SMILES
C1=CN=CC(=C1SCCCl)C(=O)N
InChI
InChI=1S/C8H9ClN2OS/c9-2-4-13-7-1-3-11-5-6(7)8(10)12/h1,3,5H,2,4H2,(H2,10,12)
InChIKey
XFGRHZNYHVXJJG-UHFFFAOYSA-N
Compound name
4-(2-chloroethylsulfanyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0124 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01968 143.5
[M+Na]+ 239.00162 155.6
[M+NH4]+ 234.04622 151.9
[M+K]+ 254.97556 147.2
[M-H]- 215.00512 145.4
[M+Na-2H]- 236.98707 149.3
[M]+ 216.01185 146.3
[M]- 216.01295 146.3
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.