CID 460757

3-(4-bromophenyl)-1-methyl-6-phenyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

Structural Information

Molecular Formula
C18H12BrN5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI
InChI=1S/C18H12BrN5O2/c1-23-16-14(20-15(22-23)11-7-9-12(19)10-8-11)17(25)24(18(26)21-16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
TXAGLEFJJDPCEH-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-methyl-6-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.01743 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.02471 185.5
[M+Na]+ 432.00665 200.1
[M-H]- 408.01015 193.0
[M+NH4]+ 427.05125 194.4
[M+K]+ 447.98059 185.9
[M+H-H2O]+ 392.01469 180.7
[M+HCOO]- 454.01563 200.7
[M+CH3COO]- 468.03128 197.1
[M+Na-2H]- 429.99210 193.1
[M]+ 409.01688 206.0
[M]- 409.01798 206.0
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

No patent data available for this compound.