CID 84449

1-(3-iodophenyl)ethanone

Structural Information

Molecular Formula
C8H7IO
SMILES
CC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C8H7IO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
InChIKey
IWLHOUBDKCKJJQ-UHFFFAOYSA-N
Compound name
1-(3-iodophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

442
Patents

245.95416 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.96144 135.8
[M+Na]+ 268.94338 141.6
[M+NH4]+ 263.98798 140.6
[M+K]+ 284.91732 138.4
[M-H]- 244.94688 132.0
[M+Na-2H]- 266.92883 130.6
[M]+ 245.95361 134.5
[M]- 245.95471 134.5
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