CID 5272826

Schembl3791986

Structural Information

Molecular Formula
C10H13N3O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)[N+](=O)[O-]
InChI
InChI=1S/C10H13N3O6/c1-5-3-12(10(16)11-9(5)15)8-2-6(13(17)18)7(4-14)19-8/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKey
STLCSWMENRFYNO-XLPZGREQSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

271.08044 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08772 155.1
[M+Na]+ 294.06966 163.1
[M-H]- 270.07316 158.3
[M+NH4]+ 289.11426 167.2
[M+K]+ 310.04360 156.8
[M+H-H2O]+ 254.07770 152.4
[M+HCOO]- 316.07864 174.2
[M+CH3COO]- 330.09429 185.2
[M+Na-2H]- 292.05511 159.6
[M]+ 271.07989 153.3
[M]- 271.08099 153.3
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