CID 6479249

(1r)-1,4-anhydro-1-{5-[(e)-2-bromovinyl]-2,4-difluorophenyl}-2-deoxy-d-erythro-pentitol

Structural Information

Molecular Formula
C13H13BrF2O3
SMILES
C1[C@@H]([C@H](O[C@H]1C2=C(C=C(C(=C2)/C=C/Br)F)F)CO)O
InChI
InChI=1S/C13H13BrF2O3/c14-2-1-7-3-8(10(16)4-9(7)15)12-5-11(18)13(6-17)19-12/h1-4,11-13,17-18H,5-6H2/b2-1+/t11-,12+,13+/m0/s1
InChIKey
PRNULIAJKLVYHG-HROLJSSSSA-N
Compound name
(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-difluorophenyl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.00162 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00890 171.1
[M+Na]+ 356.99084 182.7
[M-H]- 332.99434 176.2
[M+NH4]+ 352.03544 188.3
[M+K]+ 372.96478 170.4
[M+H-H2O]+ 316.99888 169.6
[M+HCOO]- 378.99982 186.0
[M+CH3COO]- 393.01547 199.9
[M+Na-2H]- 354.97629 171.2
[M]+ 334.00107 186.4
[M]- 334.00217 186.4
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.