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

198
Patents

242.9545 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.96178 136.2
[M+Na]+ 265.94372 140.3
[M-H]- 241.94722 133.4
[M+NH4]+ 260.98832 151.4
[M+K]+ 281.91766 142.3
[M+H-H2O]+ 225.95176 121.6
[M+HCOO]- 287.95270 152.5
[M+CH3COO]- 301.96835 194.4
[M+Na-2H]- 263.92917 132.2
[M]+ 242.95395 129.2
[M]- 242.95505 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