CID 30497

21133-89-1

Structural Information

Molecular Formula

C₁₄H₂₁BrO₂

SMILES

CCC(CC)(CC(C)(C1=CC=C(C=C1)Br)O)O

InChI

InChI=1S/C14H21BrO2/c1-4-14(17,5-2)10-13(3,16)11-6-8-12(15)9-7-11/h6-9,16-17H,4-5,10H2,1-3H3

InChIKey

LJESTSRMCGGACG-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-4-ethylhexane-2,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.07248 Da
Monoisotopic Mass: 3.3
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]+	301.07976	166.9
[M+Na]+	323.06170	176.0
[M-H]-	299.06520	170.1
[M+NH4]+	318.10630	184.7
[M+K]+	339.03564	163.8
[M+H-H2O]+	283.06974	167.3
[M+HCOO]-	345.07068	181.6
[M+CH3COO]-	359.08633	196.8
[M+Na-2H]-	321.04715	172.8
[M]+	300.07193	185.4
[M]-	300.07303	185.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe