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]+ 214.94280 134.0
[M+Na]+ 236.92474 145.3
[M-H]- 212.92824 134.3
[M+NH4]+ 231.96934 153.4
[M+K]+ 252.89868 139.5
[M+H-H2O]+ 196.93278 132.9
[M+HCOO]- 258.93372 140.6
[M+CH3COO]- 272.94937 180.7
[M+Na-2H]- 234.91019 137.1
[M]+ 213.93497 135.0
[M]- 213.93607 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.