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

924
Patents

127.0422 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.049476 141.5
[M+Na]+ 150.031418 152.6
[M-H]- 126.034924 144.7
[M+NH4]+ 145.076023 156.2
[M+K]+ 166.005358 148.0
[M+H-H2O]+ 110.039460 127.6
[M+HCOO]- 172.040401 153.6
[M+CH3COO]- 186.056051 205.4
[M+Na-2H]- 148.016866 145.1
[M]+ 127.04165142 133.0
[M]- 127.04274858 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