CID 11521609

Chembl437312

Structural Information

Molecular Formula
C8H11N3O6
SMILES
CC1=C(C(=O)NC(=O)N1COCCO)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O6/c1-5-6(11(15)16)7(13)9-8(14)10(5)4-17-3-2-12/h12H,2-4H2,1H3,(H,9,13,14)
InChIKey
YSFNOBGKNSKLBW-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.06479 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07207 146.3
[M+Na]+ 268.05401 155.5
[M-H]- 244.05751 145.8
[M+NH4]+ 263.09861 159.3
[M+K]+ 284.02795 148.9
[M+H-H2O]+ 228.06205 143.8
[M+HCOO]- 290.06299 167.8
[M+CH3COO]- 304.07864 181.1
[M+Na-2H]- 266.03946 153.3
[M]+ 245.06424 147.4
[M]- 245.06534 147.4
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

No patent data available for this compound.