CID 9442

Gamma-pcch

Structural Information

Molecular Formula
C6H5Cl5
SMILES
C1C(C(C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6H,1H2
InChIKey
NEQSVCDNMZYCND-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachlorocyclohexene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

37
Patents

251.88339 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe