CID 32836

Pentachloroacetophenone

Structural Information

Molecular Formula
C8H3Cl5O
SMILES
CC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C8H3Cl5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3
InChIKey
HPWXYMIPHGLDLX-UHFFFAOYSA-N
Compound name
1-(2,3,4,5,6-pentachlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

289.86264 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.86992 151.7
[M+Na]+ 312.85186 162.7
[M-H]- 288.85536 150.9
[M+NH4]+ 307.89646 167.8
[M+K]+ 328.82580 157.3
[M+H-H2O]+ 272.85990 150.4
[M+HCOO]- 334.86084 149.4
[M+CH3COO]- 348.87649 202.4
[M+Na-2H]- 310.83731 150.4
[M]+ 289.86209 152.9
[M]- 289.86319 152.9
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