CID 93899

57946-63-1

Structural Information

Molecular Formula

C₇H₅BrF₃N

SMILES

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

InChI

InChI=1S/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

InChIKey

QKRJIXSZTKOFTD-UHFFFAOYSA-N

Compound name

2-bromo-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 619
Patents: 238.95575 Da
Monoisotopic Mass: 2.8
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]+	239.96303	142.8
[M+Na]+	261.94497	155.6
[M-H]-	237.94847	145.5
[M+NH4]+	256.98957	163.8
[M+K]+	277.91891	143.4
[M+H-H2O]+	221.95301	140.7
[M+HCOO]-	283.95395	161.1
[M+CH3COO]-	297.96960	189.7
[M+Na-2H]-	259.93042	149.0
[M]+	238.95520	155.4
[M]-	238.95630	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe