CID 688296

2-bromo-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula

C₇H₅BrF₃NO

SMILES

C1=CC(=C(C=C1OC(F)(F)F)Br)N

InChI

InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2

InChIKey

ROSTYHNIIDIBEG-UHFFFAOYSA-N

Compound name

2-bromo-4-(trifluoromethoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 412
Patents: 254.95065 Da
Monoisotopic Mass: 3.1
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]+	255.95793	153.1
[M+Na]+	277.93987	153.9
[M+NH4]+	272.98447	155.8
[M+K]+	293.91381	154.2
[M-H]-	253.94337	149.8
[M+Na-2H]-	275.92532	154.2
[M]+	254.95010	151.0
[M]-	254.95120	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe