CID 3064959

106087-36-9

Structural Information

Molecular Formula
C21H16N6O4
SMILES
CN1C2=C(C(=O)NC1=O)N3CC(=NN(C3=N2)C4=CC=C(C=C4)C(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C21H16N6O4/c1-25-17-16(18(28)23-21(25)31)26-11-15(12-5-3-2-4-6-12)24-27(20(26)22-17)14-9-7-13(8-10-14)19(29)30/h2-10H,11H2,1H3,(H,29,30)(H,23,28,31)
InChIKey
GYOKQJQLQJUJIZ-UHFFFAOYSA-N
Compound name
4-(9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1233 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13058 201.2
[M+Na]+ 439.11252 212.9
[M-H]- 415.11602 204.5
[M+NH4]+ 434.15712 205.2
[M+K]+ 455.08646 204.1
[M+H-H2O]+ 399.12056 189.1
[M+HCOO]- 461.12150 212.8
[M+CH3COO]- 475.13715 208.7
[M+Na-2H]- 437.09797 203.4
[M]+ 416.12275 203.0
[M]- 416.12385 203.0
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.