CID 460747

3-methyltoxoflavin

Structural Information

Molecular Formula
C8H9N5O2
SMILES
CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C
InChI
InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
InChIKey
CPXHNWKHOFNPDO-UHFFFAOYSA-N
Compound name
1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

25
Patents

207.07562 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.08290 146.0
[M+Na]+ 230.06484 160.5
[M-H]- 206.06834 145.4
[M+NH4]+ 225.10944 160.2
[M+K]+ 246.03878 156.4
[M+H-H2O]+ 190.07288 137.2
[M+HCOO]- 252.07382 164.4
[M+CH3COO]- 266.08947 188.7
[M+Na-2H]- 228.05029 153.7
[M]+ 207.07507 150.1
[M]- 207.07617 150.1
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