CID 5493617

1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1h-pyrido[2,3-d]pyrimidin-7-yl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C21H13ClN6O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=NC3=C(C(=C2C#N)C4=CC=C(C=C4)Cl)C(=O)NC(=O)N3
InChI
InChI=1S/C21H13ClN6O2S/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-20(30)26-18)27-21(31)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKey
LJMCRCWLWCHNGB-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.05093 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.05821 211.6
[M+Na]+ 471.04015 223.0
[M-H]- 447.04365 213.8
[M+NH4]+ 466.08475 215.8
[M+K]+ 487.01409 211.5
[M+H-H2O]+ 431.04819 195.8
[M+HCOO]- 493.04913 216.6
[M+CH3COO]- 507.06478 216.6
[M+Na-2H]- 469.02560 212.9
[M]+ 448.05038 206.6
[M]- 448.05148 206.6
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.