CID 71355686

M-dichlorobenzene dihydrodiol

Structural Information

Molecular Formula
C6H6Cl2O2
SMILES
C1=C(C=C([C@@H]([C@@H]1O)O)Cl)Cl
InChI
InChI=1S/C6H6Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,5-6,9-10H/t5-,6+/m1/s1
InChIKey
BZVRFLQGRRHJBO-RITPCOANSA-N
Compound name
(1R,2R)-3,5-dichlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

179.97449 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98177 128.8
[M+Na]+ 202.96371 139.4
[M-H]- 178.96721 129.9
[M+NH4]+ 198.00831 149.4
[M+K]+ 218.93765 134.3
[M+H-H2O]+ 162.97175 126.6
[M+HCOO]- 224.97269 140.8
[M+CH3COO]- 238.98834 173.7
[M+Na-2H]- 200.94916 133.5
[M]+ 179.97394 129.4
[M]- 179.97504 129.4
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.