CID 469424

Schembl8189597

Structural Information

Molecular Formula
C12H11Br2ClN2O4
SMILES
C1=C2C(=CC(=C1Br)Br)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11Br2ClN2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
HPWYFUNPKRVJJO-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dibromo-2-chlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

439.8774 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.88468 172.3
[M+Na]+ 462.86662 185.4
[M-H]- 438.87012 178.9
[M+NH4]+ 457.91122 187.3
[M+K]+ 478.84056 169.9
[M+H-H2O]+ 422.87466 180.9
[M+HCOO]- 484.87560 179.8
[M+CH3COO]- 498.89125 184.5
[M+Na-2H]- 460.85207 173.7
[M]+ 439.87685 208.7
[M]- 439.87795 208.7
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