CID 154577328

Methyl 3-(4-bromophenyl)bicyclo[1.1.0]butane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₁BrO₂

SMILES

COC(=O)C12CC1(C2)C3=CC=C(C=C3)Br

InChI

InChI=1S/C12H11BrO2/c1-15-10(14)12-6-11(12,7-12)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3

InChIKey

QWUBUSSRNOEKHR-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)bicyclo[1.1.0]butane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.99423 Da
Monoisotopic Mass: 2.6
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]+	267.001506	162.1
[M+Na]+	288.983448	174.3
[M-H]-	264.986954	172.4
[M+NH4]+	284.028053	175.5
[M+K]+	304.957388	167.3
[M+H-H2O]+	248.991490	163.5
[M+HCOO]-	310.992431	179.0
[M+CH3COO]-	325.008081	203.2
[M+Na-2H]-	286.968896	168.6
[M]+	265.99368142	184.1
[M]-	265.99477858	184.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.