CID 3064803

Brn 5658215

Structural Information

Molecular Formula
C16H16N6O4
SMILES
CCN1C2=NC3=C(N2CC(=N1)C4=CC(=C(C=C4)O)O)C(=O)NC(=O)N3C
InChI
InChI=1S/C16H16N6O4/c1-3-22-15-17-13-12(14(25)18-16(26)20(13)2)21(15)7-9(19-22)8-4-5-10(23)11(24)6-8/h4-6,23-24H,3,7H2,1-2H3,(H,18,25,26)
InChIKey
MHGLEZOZGLYXBD-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1233 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13058 189.0
[M+Na]+ 379.11252 202.7
[M-H]- 355.11602 188.5
[M+NH4]+ 374.15712 196.2
[M+K]+ 395.08646 194.6
[M+H-H2O]+ 339.12056 179.2
[M+HCOO]- 401.12150 200.7
[M+CH3COO]- 415.13715 197.7
[M+Na-2H]- 377.09797 191.1
[M]+ 356.12275 192.0
[M]- 356.12385 192.0
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.