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

literature stripe

Patent stripe

patents stripe