CID 16078345

Chembl499951

Structural Information

Molecular Formula
C13H9Cl2FN4O2S
SMILES
COC1=CC(=NC(=N1)NC(=S)NC(=O)C2=C(C=C(C=C2)Cl)F)Cl
InChI
InChI=1S/C13H9Cl2FN4O2S/c1-22-10-5-9(15)17-12(18-10)20-13(23)19-11(21)7-3-2-6(14)4-8(7)16/h2-5H,1H3,(H2,17,18,19,20,21,23)
InChIKey
AEKULRJZMUXJPW-UHFFFAOYSA-N
Compound name
4-chloro-N-[(4-chloro-6-methoxypyrimidin-2-yl)carbamothioyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

373.98074 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.98802 174.8
[M+Na]+ 396.96996 184.5
[M-H]- 372.97346 177.9
[M+NH4]+ 392.01456 186.0
[M+K]+ 412.94390 177.5
[M+H-H2O]+ 356.97800 166.9
[M+HCOO]- 418.97894 181.9
[M+CH3COO]- 432.99459 215.4
[M+Na-2H]- 394.95541 175.4
[M]+ 373.98019 179.1
[M]- 373.98129 179.1
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.