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

literature stripe

Patent stripe

patents stripe