CID 516033

Schembl8184139

Structural Information

Molecular Formula
C12H14ClN3O4
SMILES
C1=CC2=C(C=C1N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C12H14ClN3O4/c13-12-15-6-3-5(14)1-2-7(6)16(12)11-10(19)9(18)8(4-17)20-11/h1-3,8-11,17-19H,4,14H2/t8-,9-,10-,11-/m1/s1
InChIKey
FNJMOUVVAZERHA-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(5-amino-2-chlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

299.0673 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07458 164.7
[M+Na]+ 322.05652 175.7
[M-H]- 298.06002 167.8
[M+NH4]+ 317.10112 179.7
[M+K]+ 338.03046 171.0
[M+H-H2O]+ 282.06456 159.2
[M+HCOO]- 344.06550 178.0
[M+CH3COO]- 358.08115 176.1
[M+Na-2H]- 320.04197 164.8
[M]+ 299.06675 166.9
[M]- 299.06785 166.9
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