CID 12164740

843608-46-8

Structural Information

Molecular Formula

C₈H₇BrF₃N

SMILES

C1=CC(=CC=C1C(C(F)(F)F)N)Br

InChI

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

InChIKey

ZUFCCCNTJRQNCF-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2,2,2-trifluoroethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
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	148.3
[M+Na]+	275.96062	159.5
[M-H]-	251.96412	150.5
[M+NH4]+	271.00522	168.4
[M+K]+	291.93456	147.5
[M+H-H2O]+	235.96866	145.8
[M+HCOO]-	297.96960	165.3
[M+CH3COO]-	311.98525	192.3
[M+Na-2H]-	273.94607	153.4
[M]+	252.97085	160.3
[M]-	252.97195	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe