CID 322476

60026-34-8

Structural Information

Molecular Formula
C8H9N5O3
SMILES
CC1=NN(C2=NC(=O)N(C(=O)C2=[N+]1[O-])C)C
InChI
InChI=1S/C8H9N5O3/c1-4-10-12(3)6-5(13(4)16)7(14)11(2)8(15)9-6/h1-3H3
InChIKey
QBKUQDKGVOGZRP-UHFFFAOYSA-N
Compound name
1,3,6-trimethyl-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

1
Patents

223.07054 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07782 148.4
[M+Na]+ 246.05976 162.6
[M-H]- 222.06326 147.2
[M+NH4]+ 241.10436 161.1
[M+K]+ 262.03370 153.6
[M+H-H2O]+ 206.06780 144.6
[M+HCOO]- 268.06874 166.1
[M+CH3COO]- 282.08439 181.9
[M+Na-2H]- 244.04521 157.9
[M]+ 223.06999 150.1
[M]- 223.07109 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.