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]+ 270.901226 151.6
[M+Na]+ 292.883168 160.2
[M-H]- 268.886674 148.8
[M+NH4]+ 287.927773 167.7
[M+K]+ 308.857108 155.1
[M+H-H2O]+ 252.891210 151.0
[M+HCOO]- 314.892151 145.5
[M+CH3COO]- 328.907801 196.0
[M+Na-2H]- 290.868616 149.2
[M]+ 269.89340142 147.5
[M]- 269.89449858 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

literature stripe

Patent stripe

patents stripe