CID 12422550

4-(4-bromostyryl)benzoic acid

Structural Information

Molecular Formula

C₁₅H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C15H11BrO2/c16-14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,(H,17,18)/b2-1+

InChIKey

PKFCBJQYRVJETC-OWOJBTEDSA-N

Compound name

4-[(E)-2-(4-bromophenyl)ethenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 301.99423 Da
Monoisotopic Mass: 4.4
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]+	303.001506	160.1
[M+Na]+	324.983448	170.6
[M-H]-	300.986954	168.0
[M+NH4]+	320.028053	178.1
[M+K]+	340.957388	157.9
[M+H-H2O]+	284.991490	159.4
[M+HCOO]-	346.992431	179.9
[M+CH3COO]-	361.008081	196.8
[M+Na-2H]-	322.968896	165.3
[M]+	301.99368142	177.8
[M]-	301.99477858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe