CID 6477097

Nsc636393

Structural Information

Molecular Formula
C18H13NO2
SMILES
CC(=O)/C(=C\C1=CC=C(C=C1)C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H13NO2/c1-13(20)17(18(21)16-5-3-2-4-6-16)11-14-7-9-15(12-19)10-8-14/h2-11H,1H3/b17-11+
InChIKey
DMMSIRFBWLHWON-GZTJUZNOSA-N
Compound name
4-[(E)-2-benzoyl-3-oxobut-1-enyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.09464 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.101916 171.2
[M+Na]+ 298.083858 179.6
[M-H]- 274.087364 176.1
[M+NH4]+ 293.128463 184.8
[M+K]+ 314.057798 173.4
[M+H-H2O]+ 258.091900 157.0
[M+HCOO]- 320.092841 188.6
[M+CH3COO]- 334.108491 210.1
[M+Na-2H]- 296.069306 171.8
[M]+ 275.09409142 165.4
[M]- 275.09518858 165.4
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.