CID 460752

Schembl3471238

Structural Information

Molecular Formula
C18H13N5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H13N5O2/c1-22-16-14(19-15(21-22)12-8-4-2-5-9-12)17(24)23(18(25)20-16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKey
IPOWWCBBWROSTD-UHFFFAOYSA-N
Compound name
1-methyl-3,6-diphenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

331.10693 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11421 182.0
[M+Na]+ 354.09615 194.3
[M-H]- 330.09965 186.8
[M+NH4]+ 349.14075 189.4
[M+K]+ 370.07009 186.0
[M+H-H2O]+ 314.10419 168.8
[M+HCOO]- 376.10513 199.1
[M+CH3COO]- 390.12078 191.9
[M+Na-2H]- 352.08160 189.2
[M]+ 331.10638 183.7
[M]- 331.10748 183.7
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

patents stripe