CID 16072440

Chembl209621

Structural Information

Molecular Formula
C7H11N3O5
SMILES
C1=NN(C(=O)NC1=O)COC(CO)CO
InChI
InChI=1S/C7H11N3O5/c11-2-5(3-12)15-4-10-7(14)9-6(13)1-8-10/h1,5,11-12H,2-4H2,(H,9,13,14)
InChIKey
YEFYCKPQCKTRFI-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxypropan-2-yloxymethyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

217.06987 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07715 143.0
[M+Na]+ 240.05909 151.7
[M-H]- 216.06259 139.1
[M+NH4]+ 235.10369 155.4
[M+K]+ 256.03303 149.0
[M+H-H2O]+ 200.06713 135.4
[M+HCOO]- 262.06807 160.1
[M+CH3COO]- 276.08372 178.4
[M+Na-2H]- 238.04454 148.2
[M]+ 217.06932 144.0
[M]- 217.07042 144.0
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.