CID 85520193

2'-chloro-5'-iodoacetophenone

Structural Information

Molecular Formula
C8H6ClIO
SMILES
CC(=O)C1=C(C=CC(=C1)I)Cl
InChI
InChI=1S/C8H6ClIO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
InChIKey
QSXGGXJWYFLCEQ-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-iodophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.9152 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.92248 136.8
[M+Na]+ 302.90442 139.9
[M-H]- 278.90792 134.0
[M+NH4]+ 297.94902 153.4
[M+K]+ 318.87836 142.3
[M+H-H2O]+ 262.91246 129.0
[M+HCOO]- 324.91340 151.5
[M+CH3COO]- 338.92905 187.9
[M+Na-2H]- 300.88987 130.4
[M]+ 279.91465 136.7
[M]- 279.91575 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe