CID 11676470

Chembl199822

Structural Information

Molecular Formula
C18H14Cl2N4O3S
SMILES
CCOC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl)Cl
InChI
InChI=1S/C18H14Cl2N4O3S/c1-2-26-15-9-14(20)21-17(22-15)24-18(28)23-16(25)13-8-7-12(27-13)10-5-3-4-6-11(10)19/h3-9H,2H2,1H3,(H2,21,22,23,24,25,28)
InChIKey
SBQIBPZLDUTDDQ-UHFFFAOYSA-N
Compound name
N-[(4-chloro-6-ethoxypyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

436.01636 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.02364 198.9
[M+Na]+ 459.00558 207.8
[M-H]- 435.00908 207.3
[M+NH4]+ 454.05018 207.8
[M+K]+ 474.97952 201.9
[M+H-H2O]+ 419.01362 190.8
[M+HCOO]- 481.01456 207.0
[M+CH3COO]- 495.03021 208.1
[M+Na-2H]- 456.99103 197.9
[M]+ 436.01581 206.5
[M]- 436.01691 206.5
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.