CID 58443663

1-(2,4,6-trichlorophenyl)propan-2-one

Structural Information

Molecular Formula
C9H7Cl3O
SMILES
CC(=O)CC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl3O/c1-5(13)2-7-8(11)3-6(10)4-9(7)12/h3-4H,2H2,1H3
InChIKey
SSGBVBPQZPYPSM-UHFFFAOYSA-N
Compound name
1-(2,4,6-trichlorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

235.95625 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.963526 141.7
[M+Na]+ 258.945468 152.8
[M-H]- 234.948974 144.2
[M+NH4]+ 253.990073 161.3
[M+K]+ 274.919408 147.0
[M+H-H2O]+ 218.953510 139.1
[M+HCOO]- 280.954451 150.5
[M+CH3COO]- 294.970101 190.8
[M+Na-2H]- 256.930916 144.5
[M]+ 235.95570142 145.8
[M]- 235.95679858 145.8
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

patents stripe