CID 129899746

1432060-53-1

Structural Information

Molecular Formula

C₁₂H₁₁BrO₃

SMILES

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

InChI

InChI=1S/C12H11BrO3/c1-16-11(15)12(6-10(14)7-12)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3

InChIKey

LHRPQQMNXOIYNC-UHFFFAOYSA-N

Compound name

methyl 1-(3-bromophenyl)-3-oxocyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 281.98917 Da
Monoisotopic Mass: 1.7
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]+	282.99645	143.7
[M+Na]+	304.97839	153.9
[M-H]-	280.98189	153.1
[M+NH4]+	300.02299	159.2
[M+K]+	320.95233	146.9
[M+H-H2O]+	264.98643	139.9
[M+HCOO]-	326.98737	163.4
[M+CH3COO]-	341.00302	197.4
[M+Na-2H]-	302.96384	150.2
[M]+	281.98862	171.3
[M]-	281.98972	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe