CID 5493623

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

Structural Information

Molecular Formula
C21H13BrN6O3
SMILES
C1=CC=C(C=C1)NC(=O)NC2=NC3=C(C(=C2C#N)C4=CC=C(C=C4)Br)C(=O)NC(=O)N3
InChI
InChI=1S/C21H13BrN6O3/c22-12-8-6-11(7-9-12)15-14(10-23)17(25-18-16(15)19(29)28-21(31)27-18)26-20(30)24-13-4-2-1-3-5-13/h1-9H,(H4,24,25,26,27,28,29,30,31)
InChIKey
GDWSLXCPVABOKJ-UHFFFAOYSA-N
Compound name
1-[5-(4-bromophenyl)-6-cyano-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-7-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.02325 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.03053 203.1
[M+Na]+ 499.01247 214.4
[M-H]- 475.01597 205.7
[M+NH4]+ 494.05707 207.9
[M+K]+ 514.98641 198.2
[M+H-H2O]+ 459.02051 191.1
[M+HCOO]- 521.02145 216.4
[M+CH3COO]- 535.03710 209.6
[M+Na-2H]- 496.99792 206.9
[M]+ 476.02270 211.5
[M]- 476.02380 211.5
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.