CID 5274909

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

Structural Information

Molecular Formula
C13H11FN2OS
SMILES
C1=CC(=C(N=C1)C(=O)NCC2=CC=C(C=C2)F)S
InChI
InChI=1S/C13H11FN2OS/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
ZPZASEQIUJVYTR-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.05762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06490 154.9
[M+Na]+ 285.04684 163.4
[M-H]- 261.05034 159.4
[M+NH4]+ 280.09144 170.6
[M+K]+ 301.02078 158.3
[M+H-H2O]+ 245.05488 146.1
[M+HCOO]- 307.05582 172.6
[M+CH3COO]- 321.07147 196.5
[M+Na-2H]- 283.03229 158.0
[M]+ 262.05707 155.4
[M]- 262.05817 155.4
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.