CID 453163

6-ohme-1,4-dox-5-clu

Structural Information

Molecular Formula
C9H11ClN2O5
SMILES
C1[C@H](O[C@H](CO1)N2C=C(C(=O)NC2=O)Cl)CO
InChI
InChI=1S/C9H11ClN2O5/c10-6-1-12(9(15)11-8(6)14)7-4-16-3-5(2-13)17-7/h1,5,7,13H,2-4H2,(H,11,14,15)/t5-,7-/m1/s1
InChIKey
ALLRHGAMCNJKTO-IYSWYEEDSA-N
Compound name
5-chloro-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.03564 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04292 152.9
[M+Na]+ 285.02486 162.4
[M-H]- 261.02836 155.9
[M+NH4]+ 280.06946 163.8
[M+K]+ 300.99880 160.0
[M+H-H2O]+ 245.03290 145.5
[M+HCOO]- 307.03384 163.7
[M+CH3COO]- 321.04949 186.9
[M+Na-2H]- 283.01031 157.6
[M]+ 262.03509 153.9
[M]- 262.03619 153.9
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.