CID 16078344

Chembl465692

Structural Information

Molecular Formula
C14H12ClFN4OS
SMILES
CC1=CC(=NC(=N1)NC(=S)NC(=O)C2=C(C=C(C=C2)Cl)F)C
InChI
InChI=1S/C14H12ClFN4OS/c1-7-5-8(2)18-13(17-7)20-14(22)19-12(21)10-4-3-9(15)6-11(10)16/h3-6H,1-2H3,(H2,17,18,19,20,21,22)
InChIKey
LBPGLZSIZIYBKZ-UHFFFAOYSA-N
Compound name
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

338.04044 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04772 172.9
[M+Na]+ 361.02966 182.4
[M-H]- 337.03316 176.4
[M+NH4]+ 356.07426 185.1
[M+K]+ 377.00360 175.2
[M+H-H2O]+ 321.03770 164.2
[M+HCOO]- 383.03864 184.4
[M+CH3COO]- 397.05429 212.1
[M+Na-2H]- 359.01511 173.3
[M]+ 338.03989 175.0
[M]- 338.04099 175.0
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.