CID 5274899

2-pyridinecarboxamide, n-(4-bromophenyl)-3-mercapto-

Structural Information

Molecular Formula
C12H9BrN2OS
SMILES
C1=CC(=C(N=C1)C(=O)NC2=CC=C(C=C2)Br)S
InChI
InChI=1S/C12H9BrN2OS/c13-8-3-5-9(6-4-8)15-12(16)11-10(17)2-1-7-14-11/h1-7,17H,(H,15,16)
InChIKey
GENADHMRWJVMDR-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.9619 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96918 149.2
[M+Na]+ 330.95112 161.1
[M-H]- 306.95462 157.7
[M+NH4]+ 325.99572 167.0
[M+K]+ 346.92506 148.2
[M+H-H2O]+ 290.95916 148.1
[M+HCOO]- 352.96010 166.2
[M+CH3COO]- 366.97575 200.1
[M+Na-2H]- 328.93657 155.3
[M]+ 307.96135 169.2
[M]- 307.96245 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.