CID 84711472

375369-08-7

Structural Information

Molecular Formula

C₈H₃BrF₃NO

SMILES

C1=CC2=C(C=C1Br)N=C(O2)C(F)(F)F

InChI

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

InChIKey

QXYGGLIKWPKXBX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 264.935 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]+	265.94228	147.7
[M+Na]+	287.92422	163.4
[M-H]-	263.92772	151.8
[M+NH4]+	282.96882	168.9
[M+K]+	303.89816	152.9
[M+H-H2O]+	247.93226	146.3
[M+HCOO]-	309.93320	165.7
[M+CH3COO]-	323.94885	190.3
[M+Na-2H]-	285.90967	156.6
[M]+	264.93445	166.2
[M]-	264.93555	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe