CID 466018

Schembl7808967

Structural Information

Molecular Formula
C12H13Cl2N3O4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H13Cl2N3O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2,(H2,15,16)/t8-,9-,10-,11-/m1/s1
InChIKey
FDZGLVHHSVMLQM-GWOFURMSSA-N
Compound name
(2R,3R,4S,5R)-2-(2-amino-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

333.02832 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.03560 172.0
[M+Na]+ 356.01754 183.9
[M-H]- 332.02104 174.7
[M+NH4]+ 351.06214 186.2
[M+K]+ 371.99148 178.3
[M+H-H2O]+ 316.02558 167.2
[M+HCOO]- 378.02652 180.1
[M+CH3COO]- 392.04217 182.7
[M+Na-2H]- 354.00299 170.6
[M]+ 333.02777 175.5
[M]- 333.02887 175.5
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