CID 513276

(1r)-1,4-anhydro-1-[5-(bromoethynyl)-2,4-difluorophenyl]-2-deoxy-d-erythro-pentitol

Structural Information

Molecular Formula
C13H11BrF2O3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=C(C=C(C(=C2)C#CBr)F)F)CO)O
InChI
InChI=1S/C13H11BrF2O3/c14-2-1-7-3-8(10(16)4-9(7)15)12-5-11(18)13(6-17)19-12/h3-4,11-13,17-18H,5-6H2/t11-,12+,13+/m0/s1
InChIKey
FESBDFHOJZWLMM-YNEHKIRRSA-N
Compound name
(2R,3S,5R)-5-[5-(2-bromoethynyl)-2,4-difluorophenyl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.98596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.99324 163.2
[M+Na]+ 354.97518 177.3
[M-H]- 330.97868 165.3
[M+NH4]+ 350.01978 178.5
[M+K]+ 370.94912 163.9
[M+H-H2O]+ 314.98322 155.8
[M+HCOO]- 376.98416 175.6
[M+CH3COO]- 390.99981 205.3
[M+Na-2H]- 352.96063 163.3
[M]+ 331.98541 171.9
[M]- 331.98651 171.9
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.