CID 20785310

402937-72-8

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C8H9BrO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,10-11H,5H2

InChIKey

RPYUQIBEBQYKTK-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)ethane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 215.97859 Da
Monoisotopic Mass: 1.1
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]+	216.98587	138.5
[M+Na]+	238.96781	149.0
[M-H]-	214.97131	142.3
[M+NH4]+	234.01241	159.3
[M+K]+	254.94175	137.9
[M+H-H2O]+	198.97585	139.1
[M+HCOO]-	260.97679	157.3
[M+CH3COO]-	274.99244	179.8
[M+Na-2H]-	236.95326	145.1
[M]+	215.97804	155.4
[M]-	215.97914	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe