CID 22565260

2-(4-iodophenoxy)acetonitrile

Structural Information

Molecular Formula
C8H6INO
SMILES
C1=CC(=CC=C1OCC#N)I
InChI
InChI=1S/C8H6INO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
UKQKVMAJULRRMZ-UHFFFAOYSA-N
Compound name
2-(4-iodophenoxy)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

258.9494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95668 139.9
[M+Na]+ 281.93862 143.9
[M-H]- 257.94212 137.1
[M+NH4]+ 276.98322 154.5
[M+K]+ 297.91256 146.4
[M+H-H2O]+ 241.94666 125.1
[M+HCOO]- 303.94760 156.4
[M+CH3COO]- 317.96325 196.1
[M+Na-2H]- 279.92407 135.8
[M]+ 258.94885 134.1
[M]- 258.94995 134.1
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