CID 121227630

1805186-16-6

Structural Information

Molecular Formula

C₇H₄BrClF₃N

SMILES

C1=C(C=C(C(=C1Cl)C(F)(F)F)Br)N

InChI

InChI=1S/C7H4BrClF3N/c8-4-1-3(13)2-5(9)6(4)7(10,11)12/h1-2H,13H2

InChIKey

ZEPQIDCIFVAVMX-UHFFFAOYSA-N

Compound name

3-bromo-5-chloro-4-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 272.91678 Da
Monoisotopic Mass: 3.4
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]+	273.92406	146.9
[M+Na]+	295.90600	161.5
[M-H]-	271.90950	149.8
[M+NH4]+	290.95060	167.8
[M+K]+	311.87994	147.2
[M+H-H2O]+	255.91404	145.7
[M+HCOO]-	317.91498	160.8
[M+CH3COO]-	331.93063	194.4
[M+Na-2H]-	293.89145	152.2
[M]+	272.91623	161.8
[M]-	272.91733	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe