CID 52345

2-benzyl-3-oxo-2-phenylbutyronitrile

Structural Information

Molecular Formula
C17H15NO
SMILES
CC(=O)C(CC1=CC=CC=C1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C17H15NO/c1-14(19)17(13-18,16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11H,12H2,1H3
InChIKey
NJQKSQKWNYLCIL-UHFFFAOYSA-N
Compound name
2-benzyl-3-oxo-2-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

249.11537 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12265 162.4
[M+Na]+ 272.10459 175.5
[M+NH4]+ 267.14919 167.4
[M+K]+ 288.07853 164.7
[M-H]- 248.10809 158.9
[M+Na-2H]- 270.09004 168.7
[M]+ 249.11482 162.6
[M]- 249.11592 162.6
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.