CID 345880

3-oxo-2-phenylpropanenitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC=C(C=C1)C(C=O)C#N
InChI
InChI=1S/C9H7NO/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,7,9H
InChIKey
MGDKAIHGKFPFTO-UHFFFAOYSA-N
Compound name
3-oxo-2-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

145.05276 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 132.1
[M+Na]+ 168.04198 144.4
[M+NH4]+ 163.08658 137.4
[M+K]+ 184.01592 134.9
[M-H]- 144.04548 127.0
[M+Na-2H]- 166.02743 137.0
[M]+ 145.05221 131.6
[M]- 145.05331 131.6
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