CID 522821

85013-98-5

Structural Information

Molecular Formula

C₉H₇F₃O₂

SMILES

CC(=O)C1=CC=C(C=C1)OC(F)(F)F

InChI

InChI=1S/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3

InChIKey

MOEXTBIPPMLEFX-UHFFFAOYSA-N

Compound name

1-[4-(trifluoromethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 774
Patents: 204.03981 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.04709	145.9
[M+Na]+	227.02903	155.1
[M+NH4]+	222.07363	151.3
[M+K]+	243.00297	150.3
[M-H]-	203.03253	142.5
[M+Na-2H]-	225.01448	149.9
[M]+	204.03926	146.0
[M]-	204.04036	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe