CID 3847307

21771-89-1

Structural Information

Molecular Formula

C₁₄H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

YNCBITWCPFWJJG-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 289.99423 Da
Monoisotopic Mass: 3.8
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	157.7
[M+Na]+	312.983448	167.1
[M-H]-	288.986954	165.4
[M+NH4]+	308.028053	175.7
[M+K]+	328.957388	155.6
[M+H-H2O]+	272.991490	157.0
[M+HCOO]-	334.992431	176.7
[M+CH3COO]-	349.008081	195.2
[M+Na-2H]-	310.968896	162.9
[M]+	289.99368142	174.8
[M]-	289.99477858	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe