CID 96526

1-chloro-3-pentanone

Structural Information

Molecular Formula
C5H9ClO
SMILES
CCC(=O)CCCl
InChI
InChI=1S/C5H9ClO/c1-2-5(7)3-4-6/h2-4H2,1H3
InChIKey
APNSUHRNUVUCIP-UHFFFAOYSA-N
Compound name
1-chloropentan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

148
Patents

120.034195 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.04147 120.7
[M+Na]+ 143.02341 132.6
[M+NH4]+ 138.06802 129.6
[M+K]+ 158.99735 126.3
[M-H]- 119.02692 120.6
[M+Na-2H]- 141.00886 125.5
[M]+ 120.03365 122.5
[M]- 120.03474 122.5
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