CID 16078346

Chembl465521

Structural Information

Molecular Formula
C15H14Cl2N4O4S
SMILES
COC1=CC(=NC(=N1)NC(=S)NC(=O)COC2=C(C=C(C=C2)Cl)Cl)OC
InChI
InChI=1S/C15H14Cl2N4O4S/c1-23-12-6-13(24-2)20-14(19-12)21-15(26)18-11(22)7-25-10-4-3-8(16)5-9(10)17/h3-6H,7H2,1-2H3,(H2,18,19,20,21,22,26)
InChIKey
JBMOITFSAHJIGR-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenoxy)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

416.0113 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.01858 186.2
[M+Na]+ 439.00052 194.4
[M-H]- 415.00402 190.5
[M+NH4]+ 434.04512 195.5
[M+K]+ 454.97446 188.9
[M+H-H2O]+ 399.00856 178.7
[M+HCOO]- 461.00950 194.2
[M+CH3COO]- 475.02515 222.9
[M+Na-2H]- 436.98597 187.0
[M]+ 416.01075 194.9
[M]- 416.01185 194.9
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

patents stripe