CID 728

1890-40-0

Structural Information

Molecular Formula
C6H5Cl5
SMILES
C1=C(C(C(C(C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H
InChIKey
MQYAVRUCONBHOR-UHFFFAOYSA-N
Compound name
1,3,4,5,6-pentachlorocyclohexene
Related CIDs

2D Structure

compound 2d structure
2
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]+ 252.89067 148.5
[M+Na]+ 274.87261 157.6
[M-H]- 250.87611 146.7
[M+NH4]+ 269.91721 165.5
[M+K]+ 290.84655 152.5
[M+H-H2O]+ 234.88065 147.0
[M+HCOO]- 296.88159 144.5
[M+CH3COO]- 310.89724 195.2
[M+Na-2H]- 272.85806 147.7
[M]+ 251.88284 145.6
[M]- 251.88394 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.