CID 12088964

3-ethynylbenzonitrile

Structural Information

Molecular Formula
C9H5N
SMILES
C#CC1=CC(=CC=C1)C#N
InChI
InChI=1S/C9H5N/c1-2-8-4-3-5-9(6-8)7-10/h1,3-6H
InChIKey
OFXNEEFXYBSZJQ-UHFFFAOYSA-N
Compound name
3-ethynylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
Patents

127.0422 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04948 154.6
[M+Na]+ 150.03142 164.6
[M+NH4]+ 145.07602 156.2
[M+K]+ 166.00536 153.5
[M-H]- 126.03492 144.9
[M+Na-2H]- 148.01687 155.2
[M]+ 127.04165 152.1
[M]- 127.04275 152.1
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