CID 492564

4-bromo-5,6-dichloro-2-isopropylamino-1-(beta-d-erythrofuranosyl)benzimidazole

Structural Information

Molecular Formula
C14H16BrCl2N3O3
SMILES
CC(C)NC1=NC2=C(C(=C(C=C2N1[C@H]3[C@@H]([C@@H](CO3)O)O)Cl)Cl)Br
InChI
InChI=1S/C14H16BrCl2N3O3/c1-5(2)18-14-19-11-7(3-6(16)10(17)9(11)15)20(14)13-12(22)8(21)4-23-13/h3,5,8,12-13,21-22H,4H2,1-2H3,(H,18,19)/t8-,12-,13-/m1/s1
InChIKey
GYRMUBGZAOAIFD-BZHVJNSISA-N
Compound name
(2R,3R,4R)-2-[4-bromo-5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.97522 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.98250 187.6
[M+Na]+ 445.96444 201.8
[M-H]- 421.96794 194.2
[M+NH4]+ 441.00904 203.1
[M+K]+ 461.93838 188.5
[M+H-H2O]+ 405.97248 187.8
[M+HCOO]- 467.97342 194.2
[M+CH3COO]- 481.98907 199.5
[M+Na-2H]- 443.94989 186.5
[M]+ 422.97467 210.1
[M]- 422.97577 210.1
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.