CID 13308030

1-(2-iodophenyl)propan-2-one

Structural Information

Molecular Formula
C9H9IO
SMILES
CC(=O)CC1=CC=CC=C1I
InChI
InChI=1S/C9H9IO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3
InChIKey
FJFJRXUAZUNIDH-UHFFFAOYSA-N
Compound name
1-(2-iodophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

259.96982 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97710 139.2
[M+Na]+ 282.95904 140.2
[M-H]- 258.96254 135.9
[M+NH4]+ 278.00364 155.4
[M+K]+ 298.93298 144.2
[M+H-H2O]+ 242.96708 130.1
[M+HCOO]- 304.96802 157.7
[M+CH3COO]- 318.98367 186.1
[M+Na-2H]- 280.94449 132.9
[M]+ 259.96927 137.1
[M]- 259.97037 137.1
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