CID 135465475

Chembl372394

Structural Information

Molecular Formula
C17H13ClN4O3S
SMILES
CC1=CC(=O)NC(=N1)NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H13ClN4O3S/c1-9-8-14(23)20-16(19-9)22-17(26)21-15(24)13-7-6-12(25-13)10-4-2-3-5-11(10)18/h2-8H,1H3,(H3,19,20,21,22,23,24,26)
InChIKey
BYPVCPZKSDTBBA-UHFFFAOYSA-N
Compound name
5-(2-chlorophenyl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

388.0397 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04698 189.4
[M+Na]+ 411.02892 198.5
[M-H]- 387.03242 197.3
[M+NH4]+ 406.07352 198.9
[M+K]+ 427.00286 192.0
[M+H-H2O]+ 371.03696 181.3
[M+HCOO]- 433.03790 201.6
[M+CH3COO]- 447.05355 199.1
[M+Na-2H]- 409.01437 189.1
[M]+ 388.03915 193.0
[M]- 388.04025 193.0
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.