CID 90657914

1,2,4,5-tetrachlorobenzene dihydrodiol

Structural Information

Molecular Formula
C6H4Cl4O2
SMILES
C1=C([C@]([C@H](C(=C1Cl)Cl)O)(O)Cl)Cl
InChI
InChI=1S/C6H4Cl4O2/c7-2-1-3(8)6(10,12)5(11)4(2)9/h1,5,11-12H/t5-,6+/m0/s1
InChIKey
YMZGFUXICVDSSV-NTSWFWBYSA-N
Compound name
(1R,2S)-1,3,4,6-tetrachlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

247.89655 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.903826 137.2
[M+Na]+ 270.885768 148.5
[M-H]- 246.889274 136.3
[M+NH4]+ 265.930373 156.5
[M+K]+ 286.859708 142.6
[M+H-H2O]+ 230.893810 137.5
[M+HCOO]- 292.894751 138.5
[M+CH3COO]- 306.910401 186.7
[M+Na-2H]- 268.871216 140.3
[M]+ 247.89600142 137.4
[M]- 247.89709858 137.4
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.