CID 589652

Methoxyphenyl(trifluoromethyl)acetonitrile

Structural Information

Molecular Formula

C₁₀H₈F₃NO

SMILES

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

InChI

InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

UBOJBAYKXZRZHI-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 215.0558 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]+	216.063076	143.8
[M+Na]+	238.045018	153.5
[M-H]-	214.048524	143.4
[M+NH4]+	233.089623	160.3
[M+K]+	254.018958	150.7
[M+H-H2O]+	198.053060	129.7
[M+HCOO]-	260.054001	158.9
[M+CH3COO]-	274.069651	197.8
[M+Na-2H]-	236.030466	150.3
[M]+	215.05525142	135.9
[M]-	215.05634858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe