CID 46838761

694499-22-4

Structural Information

Molecular Formula

C₈H₅BrF₃NO₂

SMILES

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

InChI

InChI=1S/C8H5BrF3NO2/c9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12/h1-3H,4H2

InChIKey

UOKRVPVMHIHVQM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 265
Patents: 282.9456 Da
Monoisotopic Mass: 3.2
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]+	283.95288	155.6
[M+Na]+	305.93482	157.4
[M+NH4]+	300.97942	158.2
[M+K]+	321.90876	159.5
[M-H]-	281.93832	153.0
[M+Na-2H]-	303.92027	156.7
[M]+	282.94505	153.8
[M]-	282.94615	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe