CID 144341

3-iodobenzonitrile

Structural Information

Molecular Formula
C7H4IN
SMILES
C1=CC(=CC(=C1)I)C#N
InChI
InChI=1S/C7H4IN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
BGARPMGQRREXLN-UHFFFAOYSA-N
Compound name
3-iodobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1366
Patents

228.93884 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.94612 131.9
[M+Na]+ 251.92806 136.4
[M-H]- 227.93156 129.3
[M+NH4]+ 246.97266 147.6
[M+K]+ 267.90200 138.7
[M+H-H2O]+ 211.93610 117.5
[M+HCOO]- 273.93704 148.6
[M+CH3COO]- 287.95269 191.8
[M+Na-2H]- 249.91351 128.5
[M]+ 228.93829 124.6
[M]- 228.93939 124.6
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