CID 469425

Schembl8182348

Structural Information

Molecular Formula
C12H11ClI2N2O4
SMILES
C1=C2C(=CC(=C1I)I)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11ClI2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKey
UYDOZJZIXQSULU-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(2-chloro-5,6-diiodobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

535.8497 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.85698 174.0
[M+Na]+ 558.83892 170.8
[M-H]- 534.84242 165.7
[M+NH4]+ 553.88352 178.9
[M+K]+ 574.81286 178.1
[M+H-H2O]+ 518.84696 163.0
[M+HCOO]- 580.84790 177.0
[M+CH3COO]- 594.86355 176.6
[M+Na-2H]- 556.82437 157.5
[M]+ 535.84915 172.5
[M]- 535.85025 172.5
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