CID 202688

4-(2-bromoethylthio)nicotinamide

Structural Information

Molecular Formula
C8H9BrN2OS
SMILES
C1=CN=CC(=C1SCCBr)C(=O)N
InChI
InChI=1S/C8H9BrN2OS/c9-2-4-13-7-1-3-11-5-6(7)8(10)12/h1,3,5H,2,4H2,(H2,10,12)
InChIKey
UNFBHTHXLRSKOD-UHFFFAOYSA-N
Compound name
4-(2-bromoethylsulfanyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.9619 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.96918 138.1
[M+Na]+ 282.95112 149.5
[M-H]- 258.95462 142.9
[M+NH4]+ 277.99572 157.5
[M+K]+ 298.92506 137.1
[M+H-H2O]+ 242.95916 137.3
[M+HCOO]- 304.96010 154.1
[M+CH3COO]- 318.97575 191.9
[M+Na-2H]- 280.93657 143.1
[M]+ 259.96135 157.6
[M]- 259.96245 157.6
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.