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]+ 248.90383 137.2
[M+Na]+ 270.88577 148.5
[M-H]- 246.88927 136.3
[M+NH4]+ 265.93037 156.5
[M+K]+ 286.85971 142.6
[M+H-H2O]+ 230.89381 137.5
[M+HCOO]- 292.89475 138.5
[M+CH3COO]- 306.91040 186.7
[M+Na-2H]- 268.87122 140.3
[M]+ 247.89600 137.4
[M]- 247.89710 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.