CID 83663181

1502179-62-5

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

C1C(CC1C(=O)O)CC2=CC=C(C=C2)Br

InChI

InChI=1S/C12H13BrO2/c13-11-3-1-8(2-4-11)5-9-6-10(7-9)12(14)15/h1-4,9-10H,5-7H2,(H,14,15)

InChIKey

GMWZMJIEANLADL-UHFFFAOYSA-N

Compound name

3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.0099 Da
Monoisotopic Mass: 3.2
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]+	269.017176	144.6
[M+Na]+	290.999118	153.3
[M-H]-	267.002624	152.1
[M+NH4]+	286.043723	158.0
[M+K]+	306.973058	145.3
[M+H-H2O]+	251.007160	139.7
[M+HCOO]-	313.008101	162.4
[M+CH3COO]-	327.023751	195.0
[M+Na-2H]-	288.984566	149.3
[M]+	268.00935142	169.3
[M]-	268.01044858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.