CID 9798857

Schembl7210198

Structural Information

Molecular Formula
C15H17Cl2N3O3
SMILES
C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2NC4CC4)Cl)Cl)O)O
InChI
InChI=1S/C15H17Cl2N3O3/c1-6-12(21)13(22)14(23-6)20-11-5-9(17)8(16)4-10(11)19-15(20)18-7-2-3-7/h4-7,12-14,21-22H,2-3H2,1H3,(H,18,19)/t6-,12-,13-,14-/m1/s1
InChIKey
BYURDLJTVVRJFN-HUJULLGZSA-N
Compound name
(2R,3R,4S,5R)-2-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

357.0647 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07198 176.0
[M+Na]+ 380.05392 188.5
[M-H]- 356.05742 182.9
[M+NH4]+ 375.09852 185.4
[M+K]+ 396.02786 180.9
[M+H-H2O]+ 340.06196 170.5
[M+HCOO]- 402.06290 185.1
[M+CH3COO]- 416.07855 186.4
[M+Na-2H]- 378.03937 174.6
[M]+ 357.06415 182.7
[M]- 357.06525 182.7
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