CID 536014

Fervenulin-4-oxide

Structural Information

Molecular Formula
C7H7N5O3
SMILES
CN1C2=NN=C[N+](=C2C(=O)N(C1=O)C)[O-]
InChI
InChI=1S/C7H7N5O3/c1-10-5-4(12(15)3-8-9-5)6(13)11(2)7(10)14/h3H,1-2H3
InChIKey
ILRIXBZJZVBWKD-UHFFFAOYSA-N
Compound name
6,8-dimethyl-4-oxidopyrimido[5,4-e][1,2,4]triazin-4-ium-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.05489 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.062166 143.4
[M+Na]+ 232.044108 157.1
[M-H]- 208.047614 141.9
[M+NH4]+ 227.088713 156.3
[M+K]+ 248.018048 148.4
[M+H-H2O]+ 192.052150 139.5
[M+HCOO]- 254.053091 161.5
[M+CH3COO]- 268.068741 177.7
[M+Na-2H]- 230.029556 154.2
[M]+ 209.05434142 144.3
[M]- 209.05543858 144.3
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.