CID 516055

2-bromomethyl-5-(2,5,6-trichloro-benzoimidazol-1-yl)-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C12H10BrCl3N2O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CBr)O)O
InChI
InChI=1S/C12H10BrCl3N2O3/c13-3-8-9(19)10(20)11(21-8)18-7-2-5(15)4(14)1-6(7)17-12(18)16/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
VGJBABRJAXMGPI-GWOFURMSSA-N
Compound name
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.89404 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.90132 179.0
[M+Na]+ 436.88326 195.2
[M-H]- 412.88676 184.5
[M+NH4]+ 431.92786 195.2
[M+K]+ 452.85720 181.7
[M+H-H2O]+ 396.89130 180.1
[M+HCOO]- 458.89224 181.0
[M+CH3COO]- 472.90789 191.3
[M+Na-2H]- 434.86871 178.5
[M]+ 413.89349 201.4
[M]- 413.89459 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.