CID 516058

2-methylsulfanylmethyl-5-(2,5,6-trichloro-benzoimidazol-1-yl)-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C13H13Cl3N2O3S
SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)O)O
InChI
InChI=1S/C13H13Cl3N2O3S/c1-22-4-9-10(19)11(20)12(21-9)18-8-3-6(15)5(14)2-7(8)17-13(18)16/h2-3,9-12,19-20H,4H2,1H3/t9-,10-,11-,12-/m1/s1
InChIKey
OZWYKVLMVOQOIV-DDHJBXDOSA-N
Compound name
(2S,3S,4R,5R)-2-(methylsulfanylmethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.97125 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.97853 181.8
[M+Na]+ 404.96047 194.7
[M-H]- 380.96397 185.3
[M+NH4]+ 400.00507 196.3
[M+K]+ 420.93441 189.0
[M+H-H2O]+ 364.96851 178.4
[M+HCOO]- 426.96945 180.6
[M+CH3COO]- 440.98510 192.0
[M+Na-2H]- 402.94592 177.1
[M]+ 381.97070 189.5
[M]- 381.97180 189.5
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

No patent data available for this compound.