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

(1S,2R)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 247.89655 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe