CID 18614802

3-bromo-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula

C₇H₅BrF₃N

SMILES

C1=CC(=C(C=C1N)Br)C(F)(F)F

InChI

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

InChIKey

VMERAUXEEDONDK-UHFFFAOYSA-N

Compound name

3-bromo-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
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	150.0
[M+Na]+	261.94497	151.2
[M+NH4]+	256.98957	153.2
[M+K]+	277.91891	151.1
[M-H]-	237.94847	147.1
[M+Na-2H]-	259.93042	151.5
[M]+	238.95520	148.1
[M]-	238.95630	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe