CID 43344605

1-(2,5-dichlorophenyl)-3,3,3-trifluoropropan-1-one

Structural Information

Molecular Formula
C9H5Cl2F3O
SMILES
C1=CC(=C(C=C1Cl)C(=O)CC(F)(F)F)Cl
InChI
InChI=1S/C9H5Cl2F3O/c10-5-1-2-7(11)6(3-5)8(15)4-9(12,13)14/h1-3H,4H2
InChIKey
DSPNAEWOWDJTFS-UHFFFAOYSA-N
Compound name
1-(2,5-dichlorophenyl)-3,3,3-trifluoropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.96695 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.97423 142.2
[M+Na]+ 278.95617 153.3
[M-H]- 254.95967 142.0
[M+NH4]+ 274.00077 160.9
[M+K]+ 294.93011 147.4
[M+H-H2O]+ 238.96421 136.3
[M+HCOO]- 300.96515 152.0
[M+CH3COO]- 314.98080 191.9
[M+Na-2H]- 276.94162 145.8
[M]+ 255.96640 142.2
[M]- 255.96750 142.2
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.