CID 3003022

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

Structural Information

Molecular Formula
C13H10F2N2S2
SMILES
C1=CC(=C(C=C1CSC2=CC(=NC=C2)C(=S)N)F)F
InChI
InChI=1S/C13H10F2N2S2/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
KGFVGNSIAWQHSB-UHFFFAOYSA-N
Compound name
4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.02536 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.03264 157.1
[M+Na]+ 319.01458 166.5
[M-H]- 295.01808 159.4
[M+NH4]+ 314.05918 171.5
[M+K]+ 334.98852 158.4
[M+H-H2O]+ 279.02262 147.9
[M+HCOO]- 341.02356 167.1
[M+CH3COO]- 355.03921 167.6
[M+Na-2H]- 317.00003 156.2
[M]+ 296.02481 155.6
[M]- 296.02591 155.6
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.