CID 85424086

4-(iodoethynyl)benzonitrile

Structural Information

Molecular Formula
C9H4IN
SMILES
C1=CC(=CC=C1C#CI)C#N
InChI
InChI=1S/C9H4IN/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H
InChIKey
KNQRZBKHDZOMMF-UHFFFAOYSA-N
Compound name
4-(2-iodoethynyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.93884 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.94612 150.3
[M+Na]+ 275.92806 156.4
[M-H]- 251.93156 148.8
[M+NH4]+ 270.97266 161.1
[M+K]+ 291.90200 155.4
[M+H-H2O]+ 235.93610 134.4
[M+HCOO]- 297.93704 159.0
[M+CH3COO]- 311.95269 212.3
[M+Na-2H]- 273.91351 145.6
[M]+ 252.93829 140.6
[M]- 252.93939 140.6
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