CID 27449

Bensalan

Structural Information

Molecular Formula

C₁₄H₁₀Br₃NO₂

SMILES

C1=CC(=CC=C1CNC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br

InChI

InChI=1S/C14H10Br3NO2/c15-9-3-1-8(2-4-9)7-18-14(20)11-5-10(16)6-12(17)13(11)19/h1-6,19H,7H2,(H,18,20)

InChIKey

SHZKJIKDCJBWRD-UHFFFAOYSA-N

Compound name

3,5-dibromo-N-[(4-bromophenyl)methyl]-2-hydroxybenzamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 81
Patents: 460.82617 Da
Monoisotopic Mass: 5.0
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]+	461.833446	161.8
[M+Na]+	483.815388	167.9
[M-H]-	459.818894	167.8
[M+NH4]+	478.859993	173.3
[M+K]+	499.789328	152.2
[M+H-H2O]+	443.823430	175.0
[M+HCOO]-	505.824371	170.9
[M+CH3COO]-	519.840021	230.2
[M+Na-2H]-	481.800836	164.5
[M]+	460.82562142	201.8
[M]-	460.82671858	201.8

Literature stripe

literature stripe

Patent stripe

patents stripe