CID 15954522

67036-66-2

Structural Information

Molecular Formula
C9H12BrN3O4
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)Br
InChI
InChI=1S/C9H12BrN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1
InChIKey
SELOLWWGBHGBBT-PXBUCIJWSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

419
Patents

305.00113 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00841 157.6
[M+Na]+ 327.99035 169.3
[M-H]- 303.99385 162.7
[M+NH4]+ 323.03495 172.7
[M+K]+ 343.96429 158.4
[M+H-H2O]+ 287.99839 155.9
[M+HCOO]- 349.99933 173.9
[M+CH3COO]- 364.01498 196.1
[M+Na-2H]- 325.97580 160.4
[M]+ 305.00058 174.6
[M]- 305.00168 174.6
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.