CID 13158099

91121-59-4

Structural Information

Molecular Formula

C₁₀H₉BrO₂

SMILES

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

InChI

InChI=1S/C10H9BrO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+

InChIKey

PFEJJKHATQGTGW-FNORWQNLSA-N

Compound name

(E)-3-(3-bromophenyl)but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 239.97859 Da
Monoisotopic Mass: 3.2
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]+	240.98587	141.5
[M+Na]+	262.96781	144.1
[M+NH4]+	258.01241	145.6
[M+K]+	278.94175	144.9
[M-H]-	238.97131	141.0
[M+Na-2H]-	260.95326	144.2
[M]+	239.97804	140.4
[M]-	239.97914	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe