CID 100989

2,4,6-trichlorophenyl acetoacetate

Structural Information

Molecular Formula
C10H7Cl3O3
SMILES
CC(=O)CC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C10H7Cl3O3/c1-5(14)2-9(15)16-10-7(12)3-6(11)4-8(10)13/h3-4H,2H2,1H3
InChIKey
SFXGTKMFWDFCLU-UHFFFAOYSA-N
Compound name
(2,4,6-trichlorophenyl) 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.94608 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.95336 148.9
[M+Na]+ 302.93530 159.8
[M-H]- 278.93880 151.8
[M+NH4]+ 297.97990 166.8
[M+K]+ 318.90924 154.7
[M+H-H2O]+ 262.94334 146.4
[M+HCOO]- 324.94428 157.5
[M+CH3COO]- 338.95993 196.8
[M+Na-2H]- 300.92075 150.4
[M]+ 279.94553 155.2
[M]- 279.94663 155.2
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.