CID 69566

657-15-8

Structural Information

Molecular Formula

C₈H₄F₃NO₃

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C(F)(F)F

InChI

InChI=1S/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

InChIKey

QADCNGZPRUSTJL-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(3-nitrophenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 219.01433 Da
Monoisotopic Mass: 2.5
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]+	220.02161	137.6
[M+Na]+	242.00355	147.1
[M+NH4]+	237.04815	142.7
[M+K]+	257.97749	145.8
[M-H]-	218.00705	135.2
[M+Na-2H]-	239.98900	141.8
[M]+	219.01378	137.8
[M]-	219.01488	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe