CID 3003021

4-[(3,4-dichlorophenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H10Cl2N2S2
SMILES
C1=CC(=C(C=C1CSC2=CC(=NC=C2)C(=S)N)Cl)Cl
InChI
InChI=1S/C13H10Cl2N2S2/c14-10-2-1-8(5-11(10)15)7-19-9-3-4-17-12(6-9)13(16)18/h1-6H,7H2,(H2,16,18)
InChIKey
KMSFSXGTHWZWIG-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.96625 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.97353 163.1
[M+Na]+ 350.95547 172.9
[M-H]- 326.95897 167.7
[M+NH4]+ 346.00007 177.7
[M+K]+ 366.92941 163.9
[M+H-H2O]+ 310.96351 157.8
[M+HCOO]- 372.96445 165.8
[M+CH3COO]- 386.98010 173.6
[M+Na-2H]- 348.94092 162.3
[M]+ 327.96570 166.4
[M]- 327.96680 166.4
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.