CID 441093

Gamma-pentachlorocyclohexene

Structural Information

Molecular Formula
C6H5Cl5
SMILES
C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1
InChIKey
MQYAVRUCONBHOR-JSTMLOLSSA-N
Compound name
(3R,4S,5S,6R)-1,3,4,5,6-pentachlorocyclohexene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

49
Patents

251.88339 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.890666 148.5
[M+Na]+ 274.872608 157.6
[M-H]- 250.876114 146.7
[M+NH4]+ 269.917213 165.5
[M+K]+ 290.846548 152.5
[M+H-H2O]+ 234.880650 147.0
[M+HCOO]- 296.881591 144.5
[M+CH3COO]- 310.897241 195.2
[M+Na-2H]- 272.858056 147.7
[M]+ 251.88284142 145.6
[M]- 251.88393858 145.6
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