CID 3002197

2-[(4-fluorophenyl)methylsulfanyl]pyridine-4-carbothioamide

Structural Information

Molecular Formula
C13H11FN2S2
SMILES
C1=CC(=CC=C1CSC2=NC=CC(=C2)C(=S)N)F
InChI
InChI=1S/C13H11FN2S2/c14-11-3-1-9(2-4-11)8-18-12-7-10(13(15)17)5-6-16-12/h1-7H,8H2,(H2,15,17)
InChIKey
UNQWPRHCELQNPM-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylsulfanyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.03476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04204 155.2
[M+Na]+ 301.02398 163.8
[M-H]- 277.02748 158.5
[M+NH4]+ 296.06858 170.1
[M+K]+ 316.99792 156.2
[M+H-H2O]+ 261.03202 146.8
[M+HCOO]- 323.03296 166.2
[M+CH3COO]- 337.04861 165.9
[M+Na-2H]- 299.00943 155.4
[M]+ 278.03421 154.2
[M]- 278.03531 154.2
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.