CID 4547245

4-ethynylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

981
Patents

127.0422 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04948 141.5
[M+Na]+ 150.03142 152.6
[M-H]- 126.03492 144.7
[M+NH4]+ 145.07602 156.2
[M+K]+ 166.00536 148.0
[M+H-H2O]+ 110.03946 127.6
[M+HCOO]- 172.04040 153.6
[M+CH3COO]- 186.05605 205.4
[M+Na-2H]- 148.01687 145.1
[M]+ 127.04165 133.0
[M]- 127.04275 133.0
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