CID 53429130

1427502-10-0

Structural Information

Molecular Formula

C₉H₅BrF₃NO

SMILES

C1=CC(=C(C=C1Br)OC(F)(F)F)CC#N

InChI

InChI=1S/C9H5BrF3NO/c10-7-2-1-6(3-4-14)8(5-7)15-9(11,12)13/h1-2,5H,3H2

InChIKey

PFDJBEBMDQIREQ-UHFFFAOYSA-N

Compound name

2-[4-bromo-2-(trifluoromethoxy)phenyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 278.95065 Da
Monoisotopic Mass: 3.4
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]+	279.95793	146.5
[M+Na]+	301.93987	160.7
[M-H]-	277.94337	147.9
[M+NH4]+	296.98447	164.3
[M+K]+	317.91381	149.0
[M+H-H2O]+	261.94791	137.9
[M+HCOO]-	323.94885	163.4
[M+CH3COO]-	337.96450	205.0
[M+Na-2H]-	299.92532	152.4
[M]+	278.95010	156.3
[M]-	278.95120	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe