CID 72869

1-(4-iodophenyl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1627
Patents

245.95416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.96144 134.2
[M+Na]+ 268.94338 135.6
[M-H]- 244.94688 131.1
[M+NH4]+ 263.98798 150.9
[M+K]+ 284.91732 139.9
[M+H-H2O]+ 228.95142 125.4
[M+HCOO]- 290.95236 153.1
[M+CH3COO]- 304.96801 183.2
[M+Na-2H]- 266.92883 128.5
[M]+ 245.95361 131.7
[M]- 245.95471 131.7
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