CID 136171

5-bromo-2-nitrobenzotrifluoride

Structural Information

Molecular Formula

C₇H₃BrF₃NO₂

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C7H3BrF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H

InChIKey

ZHLYHEDQTJZYFI-UHFFFAOYSA-N

Compound name

4-bromo-1-nitro-2-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 162
Patents: 268.92993 Da
Monoisotopic Mass: 3.9
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]+	269.93721	147.2
[M+Na]+	291.91915	159.7
[M-H]-	267.92265	150.5
[M+NH4]+	286.96375	166.8
[M+K]+	307.89309	144.7
[M+H-H2O]+	251.92719	149.4
[M+HCOO]-	313.92813	166.4
[M+CH3COO]-	327.94378	187.0
[M+Na-2H]-	289.90460	155.4
[M]+	268.92938	161.3
[M]-	268.93048	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe