CID 172392

69123-93-9

Structural Information

Molecular Formula
C9H11BrFN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)Br
InChI
InChI=1S/C9H11BrFN3O4/c10-3-1-14(9(17)13-7(3)12)8-5(11)6(16)4(2-15)18-8/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
InChIKey
DPTQLSGNVUCAMZ-BYPJNBLXSA-N
Compound name
4-amino-5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

322.9917 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.99898 161.5
[M+Na]+ 345.98092 174.0
[M-H]- 321.98442 165.6
[M+NH4]+ 341.02552 176.1
[M+K]+ 361.95486 162.6
[M+H-H2O]+ 305.98896 159.0
[M+HCOO]- 367.98990 176.7
[M+CH3COO]- 382.00555 199.9
[M+Na-2H]- 343.96637 162.9
[M]+ 322.99115 177.7
[M]- 322.99225 177.7
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