CID 7057995

Chloralose

Structural Information

Molecular Formula
C8H11Cl3O6
SMILES
C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O
InChI
InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
InChIKey
OJYGBLRPYBAHRT-IPQSZEQASA-N
Compound name
(1R)-1-[(2R,3aR,5R,6S,6aR)-6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1201
References

9254
Patents

307.96213 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.96941 161.7
[M+Na]+ 330.95135 169.3
[M-H]- 306.95485 162.9
[M+NH4]+ 325.99595 176.6
[M+K]+ 346.92529 167.6
[M+H-H2O]+ 290.95939 161.7
[M+HCOO]- 352.96033 159.9
[M+CH3COO]- 366.97598 191.5
[M+Na-2H]- 328.93680 163.4
[M]+ 307.96158 164.8
[M]- 307.96268 164.8
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