CID 453164

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

Structural Information

Molecular Formula
C9H11BrN2O5
SMILES
C1[C@H](O[C@H](CO1)N2C=C(C(=O)NC2=O)Br)CO
InChI
InChI=1S/C9H11BrN2O5/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
ATOXRIIYTNFLON-IYSWYEEDSA-N
Compound name
5-bromo-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

305.98514 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.99242 155.4
[M+Na]+ 328.97436 166.5
[M-H]- 304.97786 160.9
[M+NH4]+ 324.01896 167.6
[M+K]+ 344.94830 157.1
[M+H-H2O]+ 288.98240 153.6
[M+HCOO]- 350.98334 168.7
[M+CH3COO]- 364.99899 192.9
[M+Na-2H]- 326.95981 161.5
[M]+ 305.98459 173.0
[M]- 305.98569 173.0
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.