CID 4347039

25369-03-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

235.09972 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.106996 159.9
[M+Na]+ 258.088938 168.1
[M-H]- 234.092444 164.6
[M+NH4]+ 253.133543 174.9
[M+K]+ 274.062878 162.1
[M+H-H2O]+ 218.096980 145.8
[M+HCOO]- 280.097921 178.2
[M+CH3COO]- 294.113571 203.2
[M+Na-2H]- 256.074386 163.4
[M]+ 235.09917142 153.8
[M]- 235.10026858 153.8
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