CID 3049071

Brn 1174240

Structural Information

Molecular Formula
C15H13ClN4O3
SMILES
CC1=NC2=C(C(=O)N(C(=O)N2C)C)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C15H13ClN4O3/c1-8-17-12-11(13(21)19(3)15(23)18(12)2)14(22)20(8)10-7-5-4-6-9(10)16/h4-7H,1-3H3
InChIKey
IHFFUOUDUBQDJB-UHFFFAOYSA-N
Compound name
6-(2-chlorophenyl)-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4,5-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.06763 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07491 174.8
[M+Na]+ 355.05685 190.6
[M-H]- 331.06035 178.9
[M+NH4]+ 350.10145 186.1
[M+K]+ 371.03079 183.5
[M+H-H2O]+ 315.06489 165.0
[M+HCOO]- 377.06583 189.0
[M+CH3COO]- 391.08148 186.7
[M+Na-2H]- 353.04230 178.7
[M]+ 332.06708 182.0
[M]- 332.06818 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.