CID 75355424

1260790-58-6

Structural Information

Molecular Formula

C₈H₃BrF₃NO

SMILES

C1=CC2=C(C=C1Br)C(=NO2)C(F)(F)F

InChI

InChI=1S/C8H3BrF3NO/c9-4-1-2-6-5(3-4)7(13-14-6)8(10,11)12/h1-3H

InChIKey

XCFRAFMNVAYGDH-UHFFFAOYSA-N

Compound name

5-bromo-3-(trifluoromethyl)-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 264.935 Da
Monoisotopic Mass: 3.3
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]+	265.942276	147.7
[M+Na]+	287.924218	163.4
[M-H]-	263.927724	151.8
[M+NH4]+	282.968823	168.9
[M+K]+	303.898158	152.9
[M+H-H2O]+	247.932260	146.3
[M+HCOO]-	309.933201	165.7
[M+CH3COO]-	323.948851	190.3
[M+Na-2H]-	285.909666	156.6
[M]+	264.93445142	166.2
[M]-	264.93554858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe