CID 179347

Balazipone

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

CC(=O)C(=CC1=CC(=CC=C1)C#N)C(=O)C

InChI

InChI=1S/C13H11NO2/c1-9(15)13(10(2)16)7-11-4-3-5-12(6-11)8-14/h3-7H,1-2H3

InChIKey

WXGVASWIUBFCHW-UHFFFAOYSA-N

Compound name

3-(2-acetyl-3-oxobut-1-enyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 268
Patents: 213.07898 Da
Monoisotopic Mass: 1.4
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]+	214.086256	151.0
[M+Na]+	236.068198	160.0
[M-H]-	212.071704	154.2
[M+NH4]+	231.112803	167.6
[M+K]+	252.042138	156.5
[M+H-H2O]+	196.076240	138.6
[M+HCOO]-	258.077181	168.9
[M+CH3COO]-	272.092831	200.5
[M+Na-2H]-	234.053646	152.4
[M]+	213.07843142	146.3
[M]-	213.07952858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe