CID 6459022

Chembl1450796

Structural Information

Molecular Formula
C14H13N5O2
SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC(=O)N(C(=O)C3=N2)C)C
InChI
InChI=1S/C14H13N5O2/c1-8-4-6-9(7-5-8)11-15-10-12(19(3)17-11)16-14(21)18(2)13(10)20/h4-7H,1-3H3
InChIKey
ADLBKNFHIOUYGV-UHFFFAOYSA-N
Compound name
1,6-dimethyl-3-(4-methylphenyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

283.10693 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11421 169.2
[M+Na]+ 306.09615 183.1
[M-H]- 282.09965 171.6
[M+NH4]+ 301.14075 179.8
[M+K]+ 322.07009 176.6
[M+H-H2O]+ 266.10419 158.3
[M+HCOO]- 328.10513 186.7
[M+CH3COO]- 342.12078 180.6
[M+Na-2H]- 304.08160 175.4
[M]+ 283.10638 173.0
[M]- 283.10748 173.0
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