CID 497025

Chembl3918741

Structural Information

Molecular Formula
C14H7BrN4O3
SMILES
C1=CC(=CC=C1C2=C(C(=O)NC3=C2C(=O)NC(=O)N3)C#N)Br
InChI
InChI=1S/C14H7BrN4O3/c15-7-3-1-6(2-4-7)9-8(5-16)12(20)17-11-10(9)13(21)19-14(22)18-11/h1-4H,(H3,17,18,19,20,21,22)
InChIKey
LXHZWLUOISCKJG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.97015 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.97743 169.9
[M+Na]+ 380.95937 185.1
[M-H]- 356.96287 170.5
[M+NH4]+ 376.00397 180.0
[M+K]+ 396.93331 169.3
[M+H-H2O]+ 340.96741 160.8
[M+HCOO]- 402.96835 182.9
[M+CH3COO]- 416.98400 179.7
[M+Na-2H]- 378.94482 174.9
[M]+ 357.96960 179.5
[M]- 357.97070 179.5
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.