CID 5274907

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

Structural Information

Molecular Formula
C13H10Cl2N2OS
SMILES
C1=CC(=C(N=C1)C(=O)NCC2=CC(=C(C=C2)Cl)Cl)S
InChI
InChI=1S/C13H10Cl2N2OS/c14-9-4-3-8(6-10(9)15)7-17-13(18)12-11(19)2-1-5-16-12/h1-6,19H,7H2,(H,17,18)
InChIKey
ZYWWWZBHKWBVPP-UHFFFAOYSA-N
Compound name
N-[(3,4-dichlorophenyl)methyl]-3-sulfanylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.98907 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.99635 163.1
[M+Na]+ 334.97829 173.1
[M-H]- 310.98179 168.6
[M+NH4]+ 330.02289 178.4
[M+K]+ 350.95223 166.1
[M+H-H2O]+ 294.98633 157.1
[M+HCOO]- 356.98727 172.1
[M+CH3COO]- 371.00292 203.0
[M+Na-2H]- 332.96374 164.9
[M]+ 311.98852 168.2
[M]- 311.98962 168.2
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.