CID 23005260

4'-bromo-biphenyl-3-carboxylic acid methyl ester

Structural Information

Molecular Formula

C₁₄H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C14H11BrO2/c1-17-14(16)12-4-2-3-11(9-12)10-5-7-13(15)8-6-10/h2-9H,1H3

InChIKey

UTOKFKAMZICCBU-UHFFFAOYSA-N

Compound name

methyl 3-(4-bromophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 289.99423 Da
Monoisotopic Mass: 4.7
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]+	291.001506	156.1
[M+Na]+	312.983448	167.3
[M-H]-	288.986954	165.6
[M+NH4]+	308.028053	175.4
[M+K]+	328.957388	156.3
[M+H-H2O]+	272.991490	155.4
[M+HCOO]-	334.992431	177.6
[M+CH3COO]-	349.008081	197.2
[M+Na-2H]-	310.968896	162.4
[M]+	289.99368142	176.0
[M]-	289.99477858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe