CID 114427

1-iodo-1-phenylethane

Structural Information

Molecular Formula
C8H9I
SMILES
CC(C1=CC=CC=C1)I
InChI
InChI=1S/C8H9I/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
HOVGFTKZAOQJEF-UHFFFAOYSA-N
Compound name
1-iodoethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

562
Patents

231.9749 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.982176 132.7
[M+Na]+ 254.964118 133.0
[M-H]- 230.967624 129.3
[M+NH4]+ 250.008723 149.8
[M+K]+ 270.938058 137.4
[M+H-H2O]+ 214.972160 123.8
[M+HCOO]- 276.973101 151.2
[M+CH3COO]- 290.988751 181.2
[M+Na-2H]- 252.949566 127.7
[M]+ 231.97435142 129.2
[M]- 231.97544858 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