CID 538269

5-iodopentan-2-one

Structural Information

Molecular Formula
C5H9IO
SMILES
CC(=O)CCCI
InChI
InChI=1S/C5H9IO/c1-5(7)3-2-4-6/h2-4H2,1H3
InChIKey
RZXWNQYIRHMNTQ-UHFFFAOYSA-N
Compound name
5-iodopentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

211.9698 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.977076 130.6
[M+Na]+ 234.959018 131.0
[M-H]- 210.962524 124.4
[M+NH4]+ 230.003623 148.6
[M+K]+ 250.932958 136.8
[M+H-H2O]+ 194.967060 122.8
[M+HCOO]- 256.968001 148.8
[M+CH3COO]- 270.983651 178.2
[M+Na-2H]- 232.944466 124.2
[M]+ 211.96925142 129.2
[M]- 211.97034858 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