CID 5274906

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

Structural Information

Molecular Formula
C13H11ClN2OS
SMILES
C1=CC(=CC(=C1)Cl)CNC(=O)C2=C(C=CC=N2)S
InChI
InChI=1S/C13H11ClN2OS/c14-10-4-1-3-9(7-10)8-16-13(17)12-11(18)5-2-6-15-12/h1-7,18H,8H2,(H,16,17)
InChIKey
HVCDTXRGTULSFM-UHFFFAOYSA-N
Compound name
N-[(3-chlorophenyl)methyl]-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.02808 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.03536 158.1
[M+Na]+ 301.01730 167.2
[M-H]- 277.02080 164.0
[M+NH4]+ 296.06190 174.1
[M+K]+ 316.99124 161.0
[M+H-H2O]+ 261.02534 151.1
[M+HCOO]- 323.02628 172.3
[M+CH3COO]- 337.04193 197.5
[M+Na-2H]- 299.00275 161.3
[M]+ 278.02753 161.8
[M]- 278.02863 161.8
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.