CID 603177

Benzyl 4-bromobenzoate

Structural Information

Molecular Formula

C₁₄H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C14H11BrO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2

InChIKey

CKXJOUQTHOVDON-UHFFFAOYSA-N

Compound name

benzyl 4-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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	156.8
[M+Na]+	312.98345	167.1
[M-H]-	288.98695	165.9
[M+NH4]+	308.02805	175.8
[M+K]+	328.95739	156.1
[M+H-H2O]+	272.99149	156.0
[M+HCOO]-	334.99243	178.3
[M+CH3COO]-	349.00808	196.1
[M+Na-2H]-	310.96890	163.7
[M]+	289.99368	176.3
[M]-	289.99478	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe