CID 12164739

843608-45-7

Structural Information

Molecular Formula

C₈H₇BrF₃N

SMILES

C1=CC(=CC(=C1)Br)C(C(F)(F)F)N

InChI

InChI=1S/C8H7BrF3N/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7H,13H2

InChIKey

WBOABZOPYZNWCX-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-2,2,2-trifluoroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 252.9714 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]+	253.97868	153.0
[M+Na]+	275.96062	153.5
[M+NH4]+	271.00522	155.9
[M+K]+	291.93456	153.7
[M-H]-	251.96412	149.9
[M+Na-2H]-	273.94607	154.2
[M]+	252.97085	150.8
[M]-	252.97195	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe