CID 53418991

1451085-08-7

Structural Information

Molecular Formula

C₁₂H₁₃BrO₂

SMILES

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

InChI

InChI=1S/C12H13BrO2/c1-15-12(14)10-6-9(7-10)8-2-4-11(13)5-3-8/h2-5,9-10H,6-7H2,1H3

InChIKey

BCNPYQCFSBDXKN-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)cyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 268.0099 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]+	269.01718	142.9
[M+Na]+	290.99912	152.3
[M-H]-	267.00262	151.9
[M+NH4]+	286.04372	157.2
[M+K]+	306.97306	145.2
[M+H-H2O]+	251.00716	138.0
[M+HCOO]-	313.00810	162.2
[M+CH3COO]-	327.02375	196.8
[M+Na-2H]-	288.98457	148.3
[M]+	268.00935	169.3
[M]-	268.01045	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe