CID 130136752

1-(2,3,5-trichlorophenyl)propan-1-one

Structural Information

Molecular Formula
C9H7Cl3O
SMILES
CCC(=O)C1=C(C(=CC(=C1)Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl3O/c1-2-8(13)6-3-5(10)4-7(11)9(6)12/h3-4H,2H2,1H3
InChIKey
BOMCCLSSGLKVSU-UHFFFAOYSA-N
Compound name
1-(2,3,5-trichlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.95625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.96353 141.7
[M+Na]+ 258.94547 152.8
[M-H]- 234.94897 144.2
[M+NH4]+ 253.99007 161.3
[M+K]+ 274.91941 147.0
[M+H-H2O]+ 218.95351 139.1
[M+HCOO]- 280.95445 150.5
[M+CH3COO]- 294.97010 190.8
[M+Na-2H]- 256.93092 144.5
[M]+ 235.95570 145.8
[M]- 235.95680 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

No patent data available for this compound.