CID 15956643

Chembl199375

Structural Information

Molecular Formula
C18H15ClN4O3S
SMILES
CC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C18H15ClN4O3S/c1-10-9-15(25-2)21-17(20-10)23-18(27)22-16(24)14-8-7-13(26-14)11-5-3-4-6-12(11)19/h3-9H,1-2H3,(H2,20,21,22,23,24,27)
InChIKey
FLLQHMZBPKOGNW-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

402.05533 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.06261 193.9
[M+Na]+ 425.04455 202.7
[M-H]- 401.04805 203.0
[M+NH4]+ 420.08915 203.6
[M+K]+ 441.01849 197.5
[M+H-H2O]+ 385.05259 185.2
[M+HCOO]- 447.05353 207.1
[M+CH3COO]- 461.06918 221.6
[M+Na-2H]- 423.03000 193.5
[M]+ 402.05478 200.3
[M]- 402.05588 200.3
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.