CID 9885007

Schembl8628622

Structural Information

Molecular Formula
C12H10Cl3FN2O3
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Cl)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F
InChI
InChI=1S/C12H10Cl3FN2O3/c13-4-1-6-7(2-5(4)14)18(12(15)17-6)11-9(16)10(20)8(3-19)21-11/h1-2,8-11,19-20H,3H2/t8-,9+,10-,11-/m1/s1
InChIKey
QWBCBZPFIOWROF-LMLFDSFASA-N
Compound name
(2R,3R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

353.9741 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.98138 172.8
[M+Na]+ 376.96332 186.0
[M-H]- 352.96682 174.3
[M+NH4]+ 372.00792 187.3
[M+K]+ 392.93726 179.7
[M+H-H2O]+ 336.97136 167.1
[M+HCOO]- 398.97230 175.1
[M+CH3COO]- 412.98795 183.2
[M+Na-2H]- 374.94877 170.2
[M]+ 353.97355 177.0
[M]- 353.97465 177.0
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

patents stripe