CID 3002203

2-(2-chloro-6-fluoro-benzylsulfanyl)-thioisonicotinamide

Structural Information

Molecular Formula
C13H10ClFN2S2
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NC=CC(=C2)C(=S)N)F
InChI
InChI=1S/C13H10ClFN2S2/c14-10-2-1-3-11(15)9(10)7-19-12-6-8(13(16)18)4-5-17-12/h1-6H,7H2,(H2,16,18)
InChIKey
VOOMSDOCTWRBCW-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9958 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00308 159.9
[M+Na]+ 334.98502 169.8
[M-H]- 310.98852 163.7
[M+NH4]+ 330.02962 174.7
[M+K]+ 350.95896 160.9
[M+H-H2O]+ 294.99306 152.7
[M+HCOO]- 356.99400 166.5
[M+CH3COO]- 371.00965 170.6
[M+Na-2H]- 332.97047 159.3
[M]+ 311.99525 161.3
[M]- 311.99635 161.3
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.