CID 460750

Toxoflavin-4-oxide

Structural Information

Molecular Formula
C7H7N5O3
SMILES
CN1C2=NC(=O)N(C(=O)C2=[N+](C=N1)[O-])C
InChI
InChI=1S/C7H7N5O3/c1-10-6(13)4-5(9-7(10)14)11(2)8-3-12(4)15/h3H,1-2H3
InChIKey
HSVAYNVLGDFCIA-UHFFFAOYSA-N
Compound name
1,6-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

209.05489 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06217 143.4
[M+Na]+ 232.04411 157.1
[M-H]- 208.04761 141.9
[M+NH4]+ 227.08871 156.3
[M+K]+ 248.01805 148.4
[M+H-H2O]+ 192.05215 139.5
[M+HCOO]- 254.05309 161.5
[M+CH3COO]- 268.06874 177.7
[M+Na-2H]- 230.02956 154.2
[M]+ 209.05434 144.3
[M]- 209.05544 144.3
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.