CID 457156

T174557

Structural Information

Molecular Formula
C12H11Br2IN2O4
SMILES
C1=C2C(=CC(=C1Br)Br)N(C(=N2)I)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H11Br2IN2O4/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
RWMAIDWBLCXHCI-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dibromo-2-iodobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.81305 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.82033 175.9
[M+Na]+ 554.80227 182.0
[M-H]- 530.80577 176.9
[M+NH4]+ 549.84687 186.7
[M+K]+ 570.77621 172.8
[M+H-H2O]+ 514.81031 180.5
[M+HCOO]- 576.81125 183.2
[M+CH3COO]- 590.82690 184.3
[M+Na-2H]- 552.78772 168.5
[M]+ 531.81250 206.8
[M]- 531.81360 206.8
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

No patent data available for this compound.