CID 31894

2,4,6-trichlorophenyl acetate

Structural Information

Molecular Formula
C8H5Cl3O2
SMILES
CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C8H5Cl3O2/c1-4(12)13-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3
InChIKey
RFOCPJZGJNKBOI-UHFFFAOYSA-N
Compound name
(2,4,6-trichlorophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

237.93552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.94280 139.6
[M+Na]+ 260.92474 151.3
[M-H]- 236.92824 142.5
[M+NH4]+ 255.96934 159.3
[M+K]+ 276.89868 146.2
[M+H-H2O]+ 220.93278 137.3
[M+HCOO]- 282.93372 149.1
[M+CH3COO]- 296.94937 189.2
[M+Na-2H]- 258.91019 143.1
[M]+ 237.93497 144.8
[M]- 237.93607 144.8
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