CID 21577

5438-74-4

Structural Information

Molecular Formula

C₁₂H₉BrO₂

SMILES

C1=CC=C2C(=C1)C(=CC=C2Br)CC(=O)O

InChI

InChI=1S/C12H9BrO2/c13-11-6-5-8(7-12(14)15)9-3-1-2-4-10(9)11/h1-6H,7H2,(H,14,15)

InChIKey

VIMWRMDQHHYVOY-UHFFFAOYSA-N

Compound name

2-(4-bromonaphthalen-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 42
Patents: 263.97858 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]+	264.98586	146.0
[M+Na]+	286.96780	150.5
[M+NH4]+	282.01240	151.3
[M+K]+	302.94174	149.9
[M-H]-	262.97130	147.0
[M+Na-2H]-	284.95325	149.8
[M]+	263.97803	145.7
[M]-	263.97913	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe