CID 2830884

Benzeneacetic acid, 4-bromo-alpha-(4-bromophenyl)-alpha-hydroxy-, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₉Br₂NO₃

SMILES

CN(C)CCOC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O

InChI

InChI=1S/C18H19Br2NO3/c1-21(2)11-12-24-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h3-10,23H,11-12H2,1-2H3

InChIKey

LKYIXRPXFSQBGB-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 2,2-bis(4-bromophenyl)-2-hydroxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 454.97318 Da
Monoisotopic Mass: 4.1
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]+	455.980456	183.3
[M+Na]+	477.962398	190.2
[M-H]-	453.965904	191.4
[M+NH4]+	473.007003	196.4
[M+K]+	493.936338	175.3
[M+H-H2O]+	437.970440	188.9
[M+HCOO]-	499.971381	196.5
[M+CH3COO]-	513.987031	227.4
[M+Na-2H]-	475.947846	186.6
[M]+	454.97263142	218.4
[M]-	454.97372858	218.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.