CID 91655856

1174006-08-6

Structural Information

Molecular Formula

C₉H₆F₄O₂

SMILES

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

InChI

InChI=1S/C9H6F4O2/c1-5(14)6-2-3-8(7(10)4-6)15-9(11,12)13/h2-4H,1H3

InChIKey

BFLRLIVQZGBKEX-UHFFFAOYSA-N

Compound name

1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 222.0304 Da
Monoisotopic Mass: 2.9
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]+	223.03768	153.2
[M+Na]+	245.01962	161.2
[M+NH4]+	240.06422	157.4
[M+K]+	260.99356	156.6
[M-H]-	221.02312	148.4
[M+Na-2H]-	243.00507	155.7
[M]+	222.02985	152.6
[M]-	222.03095	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe