CID 15956642

Chembl199481

Structural Information

Molecular Formula
C18H15ClN4O4S
SMILES
COC1=CC(=NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl)OC
InChI
InChI=1S/C18H15ClN4O4S/c1-25-14-9-15(26-2)21-17(20-14)23-18(28)22-16(24)13-8-7-12(27-13)10-5-3-4-6-11(10)19/h3-9H,1-2H3,(H2,20,21,22,23,24,28)
InChIKey
NZZINNAQPNXOKA-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

418.05026 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05754 196.1
[M+Na]+ 441.03948 204.5
[M-H]- 417.04298 205.2
[M+NH4]+ 436.08408 205.0
[M+K]+ 457.01342 200.1
[M+H-H2O]+ 401.04752 187.3
[M+HCOO]- 463.04846 209.5
[M+CH3COO]- 477.06411 223.8
[M+Na-2H]- 439.02493 196.0
[M]+ 418.04971 203.8
[M]- 418.05081 203.8
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.