CID 5274908

2-pyridinecarboxamide, n-[(4-bromophenyl)methyl]-3-mercapto-

Structural Information

Molecular Formula
C13H11BrN2OS
SMILES
C1=CC(=C(N=C1)C(=O)NCC2=CC=C(C=C2)Br)S
InChI
InChI=1S/C13H11BrN2OS/c14-10-5-3-9(4-6-10)8-16-13(17)12-11(18)2-1-7-15-12/h1-7,18H,8H2,(H,16,17)
InChIKey
BLXVWYIGDKNABE-UHFFFAOYSA-N
Compound name
N-[(4-bromophenyl)methyl]-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.97754 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.98482 153.6
[M+Na]+ 344.96676 165.1
[M-H]- 320.97026 161.9
[M+NH4]+ 340.01136 170.9
[M+K]+ 360.94070 152.0
[M+H-H2O]+ 304.97480 152.2
[M+HCOO]- 366.97574 170.3
[M+CH3COO]- 380.99139 202.9
[M+Na-2H]- 342.95221 159.2
[M]+ 321.97699 173.8
[M]- 321.97809 173.8
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.