CID 9543244

Cis-chlorobenzene dihydrodiol

Structural Information

Molecular Formula
C6H4Cl4O2
SMILES
[C@H]1([C@@H](C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
InChI
InChI=1S/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+
InChIKey
QMPJUPQCSWMOMB-OLQVQODUSA-N
Compound name
(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

247.89655 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.90383 140.3
[M+Na]+ 270.88577 151.6
[M-H]- 246.88927 139.2
[M+NH4]+ 265.93037 157.9
[M+K]+ 286.85971 145.7
[M+H-H2O]+ 230.89381 139.9
[M+HCOO]- 292.89475 141.3
[M+CH3COO]- 306.91040 188.3
[M+Na-2H]- 268.87122 141.3
[M]+ 247.89600 140.6
[M]- 247.89710 140.6
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.