CID 23005260

149506-25-2

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: 22
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]+	291.00151	152.7
[M+Na]+	312.98345	158.3
[M+NH4]+	308.02805	158.0
[M+K]+	328.95739	157.1
[M-H]-	288.98695	155.6
[M+Na-2H]-	310.96890	159.0
[M]+	289.99368	153.3
[M]-	289.99478	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe