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
1
Annotation Hits

0
References

264
Patents

213.07898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08626 151.0
[M+Na]+ 236.06820 160.0
[M-H]- 212.07170 154.2
[M+NH4]+ 231.11280 167.6
[M+K]+ 252.04214 156.5
[M+H-H2O]+ 196.07624 138.6
[M+HCOO]- 258.07718 168.9
[M+CH3COO]- 272.09283 200.5
[M+Na-2H]- 234.05365 152.4
[M]+ 213.07843 146.3
[M]- 213.07953 146.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.