CID 443959

(1s,2r)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C6H5Cl3O2
SMILES
C1=C([C@H]([C@H](C(=C1Cl)Cl)O)O)Cl
InChI
InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1
InChIKey
REPDFJGEZLAWCC-RITPCOANSA-N
Compound name
(1S,2R)-3,4,6-trichlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

213.93552 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.942796 134.0
[M+Na]+ 236.924738 145.3
[M-H]- 212.928244 134.3
[M+NH4]+ 231.969343 153.4
[M+K]+ 252.898678 139.5
[M+H-H2O]+ 196.932780 132.9
[M+HCOO]- 258.933721 140.6
[M+CH3COO]- 272.949371 180.7
[M+Na-2H]- 234.910186 137.1
[M]+ 213.93497142 135.0
[M]- 213.93606858 135.0
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.