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 166.0
[M+Na]+ 272.10459 174.4
[M-H]- 248.10809 170.8
[M+NH4]+ 267.14919 180.7
[M+K]+ 288.07853 168.4
[M+H-H2O]+ 232.11263 152.1
[M+HCOO]- 294.11357 183.5
[M+CH3COO]- 308.12922 205.5
[M+Na-2H]- 270.09004 170.5
[M]+ 249.11482 160.3
[M]- 249.11592 160.3
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.