CID 473083

Nsc91781

Structural Information

Molecular Formula
C12H12Cl2N2O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=CC(=C(C=C32)Cl)Cl)CO)O
InChI
InChI=1S/C12H12Cl2N2O3/c13-6-1-8-9(2-7(6)14)16(5-15-8)12-3-10(18)11(4-17)19-12/h1-2,5,10-12,17-18H,3-4H2/t10-,11+,12+/m0/s1
InChIKey
PESSKGMTBFGAGJ-QJPTWQEYSA-N
Compound name
(2R,3S,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

302.0225 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.02978 164.4
[M+Na]+ 325.01172 176.3
[M-H]- 301.01522 167.9
[M+NH4]+ 320.05632 180.7
[M+K]+ 340.98566 170.9
[M+H-H2O]+ 285.01976 158.8
[M+HCOO]- 347.02070 173.3
[M+CH3COO]- 361.03635 176.1
[M+Na-2H]- 322.99717 164.7
[M]+ 302.02195 168.8
[M]- 302.02305 168.8
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