CID 15956640

Chembl200663

Structural Information

Molecular Formula
C19H17ClN4O3S
SMILES
CCOC1=NC(=NC(=C1)C)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl
InChI
InChI=1S/C19H17ClN4O3S/c1-3-26-16-10-11(2)21-18(22-16)24-19(28)23-17(25)15-9-8-14(27-15)12-6-4-5-7-13(12)20/h4-10H,3H2,1-2H3,(H2,21,22,23,24,25,28)
InChIKey
JLXQEIJQQFICLH-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4-ethoxy-6-methylpyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

416.07098 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07826 198.2
[M+Na]+ 439.06020 206.5
[M-H]- 415.06370 207.1
[M+NH4]+ 434.10480 207.3
[M+K]+ 455.03414 201.1
[M+H-H2O]+ 399.06824 189.3
[M+HCOO]- 461.06918 211.0
[M+CH3COO]- 475.08483 224.5
[M+Na-2H]- 437.04565 197.3
[M]+ 416.07043 204.9
[M]- 416.07153 204.9
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.