CID 2737530

202664-53-7

Structural Information

Molecular Formula
C9H6F4O
SMILES
CC(=O)C1=C(C=CC(=C1)C(F)(F)F)F
InChI
InChI=1S/C9H6F4O/c1-5(14)7-4-6(9(11,12)13)2-3-8(7)10/h2-4H,1H3
InChIKey
PYEGOARCMCIYCW-UHFFFAOYSA-N
Compound name
1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

206.03548 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.042756 135.5
[M+Na]+ 229.024698 145.6
[M-H]- 205.028204 134.7
[M+NH4]+ 224.069303 154.8
[M+K]+ 244.998638 142.8
[M+H-H2O]+ 189.032740 127.2
[M+HCOO]- 251.033681 153.7
[M+CH3COO]- 265.049331 186.4
[M+Na-2H]- 227.010146 139.5
[M]+ 206.03493142 130.9
[M]- 206.03602858 130.9
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