CID 2736418

3-bromo-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula

C₇H₅BrF₃NO

SMILES

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

InChI

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

InChIKey

RAQMUBDHNKQNTD-UHFFFAOYSA-N

Compound name

3-bromo-4-(trifluoromethoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 322
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	145.6
[M+Na]+	277.93987	158.2
[M-H]-	253.94337	148.2
[M+NH4]+	272.98447	165.9
[M+K]+	293.91381	146.5
[M+H-H2O]+	237.94791	143.2
[M+HCOO]-	299.94885	164.0
[M+CH3COO]-	313.96450	191.6
[M+Na-2H]-	275.92532	151.8
[M]+	254.95010	159.5
[M]-	254.95120	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe