CID 737627

89901-03-1

Structural Information

Molecular Formula

C₁₄H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

JHNMJLKCONRGMK-UHFFFAOYSA-N

Compound name

methyl 4-(4-bromophenyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 289.99423 Da
Monoisotopic Mass: 4.6
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]+	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