CID 15556465

3-(4-bromophenyl)-2-cyano-2-propenoic acid

Structural Information

Molecular Formula

C₁₀H₆BrNO₂

SMILES

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

InChI

InChI=1S/C10H6BrNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+

InChIKey

REWONLOPJHWIMK-VMPITWQZSA-N

Compound name

(E)-3-(4-bromophenyl)-2-cyanoprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 250.95819 Da
Monoisotopic Mass: 2.5
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]+	251.96547	146.5
[M+Na]+	273.94741	159.0
[M-H]-	249.95091	149.8
[M+NH4]+	268.99201	164.3
[M+K]+	289.92135	146.9
[M+H-H2O]+	233.95545	139.7
[M+HCOO]-	295.95639	164.5
[M+CH3COO]-	309.97204	198.9
[M+Na-2H]-	271.93286	151.0
[M]+	250.95764	157.2
[M]-	250.95874	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe