CID 516056

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

Structural Information

Molecular Formula
C12H10Cl3IN2O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CI)O)O
InChI
InChI=1S/C12H10Cl3IN2O3/c13-4-1-6-7(2-5(4)14)18(12(15)17-6)11-10(20)9(19)8(3-16)21-11/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
YDYFKYFBUSFLFX-GWOFURMSSA-N
Compound name
(2S,3S,4R,5R)-2-(iodomethyl)-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

461.88016 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.88744 173.7
[M+Na]+ 484.86938 179.7
[M-H]- 460.87288 169.9
[M+NH4]+ 479.91398 183.9
[M+K]+ 500.84332 179.5
[M+H-H2O]+ 444.87742 165.5
[M+HCOO]- 506.87836 173.3
[M+CH3COO]- 520.89401 180.5
[M+Na-2H]- 482.85483 161.5
[M]+ 461.87961 176.2
[M]- 461.88071 176.2
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.