CID 453167

6-ohme-1,4-dox-brc

Structural Information

Molecular Formula
C9H12BrN3O4
SMILES
C1[C@H](O[C@H](CO1)N2C=C(C(=NC2=O)N)Br)CO
InChI
InChI=1S/C9H12BrN3O4/c10-6-1-13(9(15)12-8(6)11)7-4-16-3-5(2-14)17-7/h1,5,7,14H,2-4H2,(H2,11,12,15)/t5-,7-/m1/s1
InChIKey
HRCWMZUTNXSPJT-IYSWYEEDSA-N
Compound name
4-amino-5-bromo-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.00113 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00841 158.7
[M+Na]+ 327.99035 169.2
[M-H]- 303.99385 164.9
[M+NH4]+ 323.03495 171.1
[M+K]+ 343.96429 159.9
[M+H-H2O]+ 287.99839 156.0
[M+HCOO]- 349.99933 173.4
[M+CH3COO]- 364.01498 197.9
[M+Na-2H]- 325.97580 164.5
[M]+ 305.00058 175.7
[M]- 305.00168 175.7
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.