CID 72009

Dembrexine

Structural Information

Molecular Formula

C₁₃H₁₇Br₂NO₂

SMILES

C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)O)O

InChI

InChI=1S/C13H17Br2NO2/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10/h5-6,10-11,16-18H,1-4,7H2

InChIKey

GEDPQKGMHLHFOZ-UHFFFAOYSA-N

Compound name

2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 156
Patents: 376.9626 Da
Monoisotopic Mass: 3.0
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]+	377.969876	164.6
[M+Na]+	399.951818	171.7
[M-H]-	375.955324	170.6
[M+NH4]+	394.996423	179.5
[M+K]+	415.925758	155.2
[M+H-H2O]+	359.959860	171.0
[M+HCOO]-	421.960801	176.0
[M+CH3COO]-	435.976451	213.1
[M+Na-2H]-	397.937266	167.3
[M]+	376.96205142	193.8
[M]-	376.96314858	193.8

Literature stripe

literature stripe

Patent stripe

patents stripe