CID 9543415

Beta-2,3,4,5,6-pentachlorocyclohexanol

Structural Information

Molecular Formula
C6H7Cl5O
SMILES
[C@H]1([C@H](C([C@H]([C@@H](C1O)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1?,2-,3+,4+,5-,6?
InChIKey
DOMHZVJNLCAZSA-UYSNGIAKSA-N
Compound name
(2R,3S,5R,6S)-2,3,4,5,6-pentachlorocyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

84
Patents

269.89395 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.90123 151.6
[M+Na]+ 292.88317 160.2
[M-H]- 268.88667 148.8
[M+NH4]+ 287.92777 167.7
[M+K]+ 308.85711 155.1
[M+H-H2O]+ 252.89121 151.0
[M+HCOO]- 314.89215 145.5
[M+CH3COO]- 328.90780 196.0
[M+Na-2H]- 290.86862 149.2
[M]+ 269.89340 147.5
[M]- 269.89450 147.5
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.