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]+ 208.08290 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.