CID 161502

3-methylfervenulin

Structural Information

Molecular Formula
C8H9N5O2
SMILES
CC1=NC2=C(N=N1)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H9N5O2/c1-4-9-5-6(11-10-4)12(2)8(15)13(3)7(5)14/h1-3H3
InChIKey
IHCRFHCWINOJSU-UHFFFAOYSA-N
Compound name
3,6,8-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.07562 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.082896 146.0
[M+Na]+ 230.064838 160.5
[M-H]- 206.068344 145.4
[M+NH4]+ 225.109443 160.2
[M+K]+ 246.038778 156.4
[M+H-H2O]+ 190.072880 137.2
[M+HCOO]- 252.073821 164.4
[M+CH3COO]- 266.089471 188.7
[M+Na-2H]- 228.050286 153.7
[M]+ 207.07507142 150.1
[M]- 207.07616858 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.