CID 11546803

Chembl372738

Structural Information

Molecular Formula
C20H19ClN4O4S
SMILES
CCOC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl)OCC
InChI
InChI=1S/C20H19ClN4O4S/c1-3-27-16-11-17(28-4-2)23-19(22-16)25-20(30)24-18(26)15-10-9-14(29-15)12-7-5-6-8-13(12)21/h5-11H,3-4H2,1-2H3,(H2,22,23,24,25,26,30)
InChIKey
MWOSGLAQFXIQPU-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

446.08154 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.08882 204.6
[M+Na]+ 469.07076 212.1
[M-H]- 445.07426 213.3
[M+NH4]+ 464.11536 212.3
[M+K]+ 485.04470 207.2
[M+H-H2O]+ 429.07880 195.4
[M+HCOO]- 491.07974 217.3
[M+CH3COO]- 505.09539 229.6
[M+Na-2H]- 467.05621 203.6
[M]+ 446.08099 212.9
[M]- 446.08209 212.9
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

No patent data available for this compound.