CID 506145

Dbrb

Structural Information

Molecular Formula
C12H12Br2N2O4
SMILES
C1=C2C(=CC(=C1Br)Br)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H12Br2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
InChIKey
DIZQYYDUHDRLEL-DDHJBXDOSA-N
Compound name
(2R,3R,4S,5R)-2-(5,6-dibromobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

405.91638 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.92366 167.1
[M+Na]+ 428.90560 178.6
[M-H]- 404.90910 173.5
[M+NH4]+ 423.95020 182.2
[M+K]+ 444.87954 164.6
[M+H-H2O]+ 388.91364 175.3
[M+HCOO]- 450.91458 178.3
[M+CH3COO]- 464.93023 179.3
[M+Na-2H]- 426.89105 169.3
[M]+ 405.91583 201.9
[M]- 405.91693 201.9
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