CID 11031469

1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one

Structural Information

Molecular Formula
C9H6ClF3O
SMILES
C1=CC(=CC=C1C(=O)CC(F)(F)F)Cl
InChI
InChI=1S/C9H6ClF3O/c10-7-3-1-6(2-4-7)8(14)5-9(11,12)13/h1-4H,5H2
InChIKey
PLTVOBWRGAWZOU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3,3,3-trifluoropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

222.00592 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01320 138.2
[M+Na]+ 244.99514 148.1
[M-H]- 220.99864 138.3
[M+NH4]+ 240.03974 157.6
[M+K]+ 260.96908 143.6
[M+H-H2O]+ 205.00318 131.4
[M+HCOO]- 267.00412 153.0
[M+CH3COO]- 281.01977 186.2
[M+Na-2H]- 242.98059 143.1
[M]+ 222.00537 136.6
[M]- 222.00647 136.6
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