CID 2776431

2-phenyl-2-(trifluoroacetyl)acetonitrile

Structural Information

Molecular Formula

C₁₀H₆F₃NO

SMILES

C1=CC=C(C=C1)C(C#N)C(=O)C(F)(F)F

InChI

InChI=1S/C10H6F3NO/c11-10(12,13)9(15)8(6-14)7-4-2-1-3-5-7/h1-5,8H

InChIKey

BLFCSOQPFPFQHF-UHFFFAOYSA-N

Compound name

4,4,4-trifluoro-3-oxo-2-phenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 41
Patents: 213.04015 Da
Monoisotopic Mass: 2.6
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]+	214.04743	150.3
[M+Na]+	236.02937	159.3
[M+NH4]+	231.07397	152.5
[M+K]+	252.00331	150.9
[M-H]-	212.03287	139.9
[M+Na-2H]-	234.01482	151.8
[M]+	213.03960	147.6
[M]-	213.04070	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe