CID 3003009

4-[(3-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H11ClN2S2
SMILES
C1=CC(=CC(=C1)Cl)CSC2=CC(=NC=C2)C(=S)N
InChI
InChI=1S/C13H11ClN2S2/c14-10-3-1-2-9(6-10)8-18-11-4-5-16-12(7-11)13(15)17/h1-7H,8H2,(H2,15,17)
InChIKey
NZRGTCBOPZXLIP-UHFFFAOYSA-N
Compound name
4-[(3-chlorophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.00522 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.01250 158.4
[M+Na]+ 316.99444 167.6
[M-H]- 292.99794 163.3
[M+NH4]+ 312.03904 173.7
[M+K]+ 332.96838 159.1
[M+H-H2O]+ 277.00248 152.1
[M+HCOO]- 339.00342 166.1
[M+CH3COO]- 353.01907 169.4
[M+Na-2H]- 314.97989 158.9
[M]+ 294.00467 160.4
[M]- 294.00577 160.4
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.