CID 466390

1-(2-deoxy-2,2-difluoro-.beta.-l-erythro-pentofuranos-1-yl)-5-bromocytosine

Structural Information

Molecular Formula
C9H10BrF2N3O4
SMILES
C1=C(C(=NC(=O)N1[C@@H]2C([C@H]([C@@H](O2)CO)O)(F)F)N)Br
InChI
InChI=1S/C9H10BrF2N3O4/c10-3-1-15(8(18)14-6(3)13)7-9(11,12)5(17)4(2-16)19-7/h1,4-5,7,16-17H,2H2,(H2,13,14,18)/t4-,5-,7-/m0/s1
InChIKey
HZRYNGYOXXRSEK-VPLCAKHXSA-N
Compound name
4-amino-5-bromo-1-[(2S,4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.98227 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.98955 161.3
[M+Na]+ 363.97149 174.8
[M-H]- 339.97499 164.5
[M+NH4]+ 359.01609 177.2
[M+K]+ 379.94543 163.4
[M+H-H2O]+ 323.97953 159.2
[M+HCOO]- 385.98047 175.7
[M+CH3COO]- 399.99612 202.0
[M+Na-2H]- 361.95694 163.9
[M]+ 340.98172 177.2
[M]- 340.98282 177.2
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

No patent data available for this compound.