CID 11254633

179420-77-0

Structural Information

Molecular Formula

C₁₂H₁₃BrO₃

SMILES

C1COCCC1(C2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)

InChIKey

QQHCLIPWQURSGS-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 284.00482 Da
Monoisotopic Mass: 2.3
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]+	285.01210	155.9
[M+Na]+	306.99404	164.4
[M-H]-	282.99754	163.8
[M+NH4]+	302.03864	174.7
[M+K]+	322.96798	155.2
[M+H-H2O]+	267.00208	156.1
[M+HCOO]-	329.00302	171.8
[M+CH3COO]-	343.01867	191.3
[M+Na-2H]-	304.97949	162.4
[M]+	284.00427	171.5
[M]-	284.00537	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe