CID 513128

(3r,4s,5s)-2-(5,6-dichlorobenzimidazol-1-yl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C12H12Cl2N2O4
SMILES
C1[C@@H]([C@@H]([C@H](C(O1)N2C=NC3=CC(=C(C=C32)Cl)Cl)O)O)O
InChI
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(17)3-20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11+,12?/m0/s1
InChIKey
XALDGMXNLGEHCD-WSMDXJOWSA-N
Compound name
(3R,4S,5S)-2-(5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.01743 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02471 165.3
[M+Na]+ 341.00665 176.7
[M-H]- 317.01015 167.5
[M+NH4]+ 336.05125 178.6
[M+K]+ 356.98059 171.3
[M+H-H2O]+ 301.01469 159.6
[M+HCOO]- 363.01563 170.8
[M+CH3COO]- 377.03128 176.0
[M+Na-2H]- 338.99210 166.6
[M]+ 318.01688 167.9
[M]- 318.01798 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.