CID 95364

4-oxo-2,4-diphenylbutanenitrile

Structural Information

Molecular Formula
C16H13NO
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C#N
InChI
InChI=1S/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2
InChIKey
JRWUFQJVJGKCCT-UHFFFAOYSA-N
Compound name
4-oxo-2,4-diphenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

30
Patents

235.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10700 158.1
[M+Na]+ 258.08894 171.4
[M+NH4]+ 253.13354 163.3
[M+K]+ 274.06288 160.5
[M-H]- 234.09244 155.0
[M+Na-2H]- 256.07439 164.4
[M]+ 235.09917 158.4
[M]- 235.10027 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe