CID 2759368

2-(3-iodophenyl)acetonitrile

Structural Information

Molecular Formula
C8H6IN
SMILES
C1=CC(=CC(=C1)I)CC#N
InChI
InChI=1S/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
InChIKey
LVOKGAHCTHNWIL-UHFFFAOYSA-N
Compound name
2-(3-iodophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

242.9545 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.961776 136.2
[M+Na]+ 265.943718 140.3
[M-H]- 241.947224 133.4
[M+NH4]+ 260.988323 151.4
[M+K]+ 281.917658 142.3
[M+H-H2O]+ 225.951760 121.6
[M+HCOO]- 287.952701 152.5
[M+CH3COO]- 301.968351 194.4
[M+Na-2H]- 263.929166 132.2
[M]+ 242.95395142 129.2
[M]- 242.95504858 129.2
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