CID 393268

Nsc694918

Structural Information

Molecular Formula
C9H13N3O6
SMILES
CC1=CN(C(=O)NC1=O)COCC(C[N+](=O)[O-])O
InChI
InChI=1S/C9H13N3O6/c1-6-2-11(9(15)10-8(6)14)5-18-4-7(13)3-12(16)17/h2,7,13H,3-5H2,1H3,(H,10,14,15)
InChIKey
JUHJMKOHINEQIL-UHFFFAOYSA-N
Compound name
1-[(2-hydroxy-3-nitropropoxy)methyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08044 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08772 150.6
[M+Na]+ 282.06966 158.2
[M-H]- 258.07316 149.6
[M+NH4]+ 277.11426 162.6
[M+K]+ 298.04360 151.9
[M+H-H2O]+ 242.07770 147.8
[M+HCOO]- 304.07864 170.8
[M+CH3COO]- 318.09429 183.6
[M+Na-2H]- 280.05511 156.6
[M]+ 259.07989 151.0
[M]- 259.08099 151.0
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.