CID 466408

5-bromo-1-(2,3-dideoxy-2-fluoro-.beta.-l-threo-pentofuranosyl)cytosine

Structural Information

Molecular Formula
C9H11BrFN3O3
SMILES
C1[C@@H](O[C@@H]([C@@H]1F)N2C=C(C(=NC2=O)N)Br)CO
InChI
InChI=1S/C9H11BrFN3O3/c10-5-2-14(9(16)13-7(5)12)8-6(11)1-4(3-15)17-8/h2,4,6,8,15H,1,3H2,(H2,12,13,16)/t4-,6-,8+/m1/s1
InChIKey
SWVRCEXXCDXYFZ-DVZGVGDCSA-N
Compound name
4-amino-5-bromo-1-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.99677 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00405 158.5
[M+Na]+ 329.98599 171.0
[M-H]- 305.98949 163.6
[M+NH4]+ 325.03059 174.3
[M+K]+ 345.95993 159.9
[M+H-H2O]+ 289.99403 156.0
[M+HCOO]- 351.99497 175.1
[M+CH3COO]- 366.01062 198.5
[M+Na-2H]- 327.97144 161.0
[M]+ 306.99622 174.9
[M]- 306.99732 174.9
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.