CID 66541

Toxoflavin

Structural Information

Molecular Formula
C7H7N5O2
SMILES
CN1C2=NC(=O)N(C(=O)C2=NC=N1)C
InChI
InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
InChIKey
SLGRAIAQIAUZAQ-UHFFFAOYSA-N
Compound name
1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

91
References

381
Patents

193.05997 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06725 141.0
[M+Na]+ 216.04919 155.1
[M-H]- 192.05269 140.2
[M+NH4]+ 211.09379 155.4
[M+K]+ 232.02313 151.2
[M+H-H2O]+ 176.05723 132.2
[M+HCOO]- 238.05817 159.8
[M+CH3COO]- 252.07382 184.5
[M+Na-2H]- 214.03464 150.1
[M]+ 193.05942 144.4
[M]- 193.06052 144.4
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