CID 5273984

D-arabinitol, 1,4-anhydro-2-(2-bromo-5,6-dichloro-1h-benzimidazol-1-yl)-2-deoxy-

Structural Information

Molecular Formula
C12H11BrCl2N2O3
SMILES
C1[C@H]([C@@H]([C@H](O1)CO)O)N2C3=CC(=C(C=C3N=C2Br)Cl)Cl
InChI
InChI=1S/C12H11BrCl2N2O3/c13-12-16-7-1-5(14)6(15)2-8(7)17(12)9-4-20-10(3-18)11(9)19/h1-2,9-11,18-19H,3-4H2/t9-,10-,11+/m1/s1
InChIKey
ZGDNSWGLQJDUSK-MXWKQRLJSA-N
Compound name
(2R,3S,4R)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.933 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.94028 174.5
[M+Na]+ 402.92222 190.2
[M-H]- 378.92572 181.0
[M+NH4]+ 397.96682 191.9
[M+K]+ 418.89616 177.1
[M+H-H2O]+ 362.93026 175.4
[M+HCOO]- 424.93120 181.9
[M+CH3COO]- 438.94685 187.8
[M+Na-2H]- 400.90767 175.6
[M]+ 379.93245 197.3
[M]- 379.93355 197.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.