CID 65484999

1423027-91-1

Structural Information

Molecular Formula

C₉H₉BrF₃NO

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)OCCN

InChI

InChI=1S/C9H9BrF3NO/c10-6-1-2-8(15-4-3-14)7(5-6)9(11,12)13/h1-2,5H,3-4,14H2

InChIKey

DGCCXSVJMXZBNN-UHFFFAOYSA-N

Compound name

2-[4-bromo-2-(trifluoromethyl)phenoxy]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 282.98196 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]+	283.989236	155.0
[M+Na]+	305.971178	166.8
[M-H]-	281.974684	157.2
[M+NH4]+	301.015783	174.2
[M+K]+	321.945118	154.6
[M+H-H2O]+	265.979220	152.2
[M+HCOO]-	327.980161	172.8
[M+CH3COO]-	341.995811	197.3
[M+Na-2H]-	303.956626	160.1
[M]+	282.98141142	169.6
[M]-	282.98250858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe