CID 16769973

926261-31-6

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

C1CC(C1)(C2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C11H11BrO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)

InChIKey

VCJRGYDROYTPHN-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 253.99425 Da
Monoisotopic Mass: 3.0
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]+	255.00153	140.6
[M+Na]+	276.98347	149.9
[M-H]-	252.98697	148.5
[M+NH4]+	272.02807	156.2
[M+K]+	292.95741	142.1
[M+H-H2O]+	236.99151	137.0
[M+HCOO]-	298.99245	158.8
[M+CH3COO]-	313.00810	190.9
[M+Na-2H]-	274.96892	147.5
[M]+	253.99370	165.2
[M]-	253.99480	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe