CID 11546417

Chembl370590

Structural Information

Molecular Formula
C16H9Cl3N4O2S
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)C(=O)NC(=S)NC3=NC(=CC(=N3)Cl)Cl)Cl
InChI
InChI=1S/C16H9Cl3N4O2S/c17-9-4-2-1-3-8(9)10-5-6-11(25-10)14(24)22-16(26)23-15-20-12(18)7-13(19)21-15/h1-7H,(H2,20,21,22,23,24,26)
InChIKey
UMZFIMIOFCMJTC-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

425.95117 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.95845 193.1
[M+Na]+ 448.94039 202.8
[M-H]- 424.94389 200.4
[M+NH4]+ 443.98499 202.6
[M+K]+ 464.91433 196.4
[M+H-H2O]+ 408.94843 185.9
[M+HCOO]- 470.94937 196.2
[M+CH3COO]- 484.96502 202.1
[M+Na-2H]- 446.92584 191.7
[M]+ 425.95062 198.8
[M]- 425.95172 198.8
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.