CID 44087

62522-73-0

Structural Information

Molecular Formula

C₁₀H₁₁BrO₃

SMILES

C1=CC=C(C=C1)C(=O)OCC(CBr)O

InChI

InChI=1S/C10H11BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2

InChIKey

WPROCBDMOWIRCU-UHFFFAOYSA-N

Compound name

(3-bromo-2-hydroxypropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 257.98917 Da
Monoisotopic Mass: 2.4
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]+	258.99645	149.3
[M+Na]+	280.97839	158.5
[M-H]-	256.98189	153.8
[M+NH4]+	276.02299	168.7
[M+K]+	296.95233	148.2
[M+H-H2O]+	240.98643	149.0
[M+HCOO]-	302.98737	168.3
[M+CH3COO]-	317.00302	188.1
[M+Na-2H]-	278.96384	154.8
[M]+	257.98862	168.3
[M]-	257.98972	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.