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: 281
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	152.2
[M+Na]+	305.93482	164.3
[M-H]-	281.93832	155.3
[M+NH4]+	300.97942	171.2
[M+K]+	321.90876	148.9
[M+H-H2O]+	265.94286	154.2
[M+HCOO]-	327.94380	171.0
[M+CH3COO]-	341.95945	189.9
[M+Na-2H]-	303.92027	159.8
[M]+	282.94505	166.6
[M]-	282.94615	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe