CID 96382

3-phenylpropiolonitrile

Structural Information

Molecular Formula
C9H5N
SMILES
C1=CC=C(C=C1)C#CC#N
InChI
InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H
InChIKey
IYXVSRXFGYDNEV-UHFFFAOYSA-N
Compound name
3-phenylprop-2-ynenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

138
Patents

127.0422 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04948 156.5
[M+Na]+ 150.03142 166.2
[M+NH4]+ 145.07602 158.1
[M+K]+ 166.00536 155.0
[M-H]- 126.03492 146.8
[M+Na-2H]- 148.01687 157.1
[M]+ 127.04165 153.9
[M]- 127.04275 153.9
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