CID 15041

Pentachlorophenyl acetate

Structural Information

Molecular Formula
C8H3Cl5O2
SMILES
CC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C8H3Cl5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
InChIKey
RRYATXLRCBOQTJ-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

521
Patents

305.85757 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.86485 153.6
[M+Na]+ 328.84679 164.8
[M-H]- 304.85029 153.1
[M+NH4]+ 323.89139 169.4
[M+K]+ 344.82073 160.0
[M+H-H2O]+ 288.85483 152.4
[M+HCOO]- 350.85577 151.7
[M+CH3COO]- 364.87142 203.6
[M+Na-2H]- 326.83224 152.6
[M]+ 305.85702 156.2
[M]- 305.85812 156.2
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