CID 4086860

3-chloro-5-hydroxy-2-pentanone

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CC(=O)C(CCO)Cl
InChI
InChI=1S/C5H9ClO2/c1-4(8)5(6)2-3-7/h5,7H,2-3H2,1H3
InChIKey
FYWDUQCSMYWUHV-UHFFFAOYSA-N
Compound name
3-chloro-5-hydroxypentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

580
Patents

136.02911 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 124.6
[M+Na]+ 159.01833 132.5
[M-H]- 135.02183 123.8
[M+NH4]+ 154.06293 146.6
[M+K]+ 174.99227 130.6
[M+H-H2O]+ 119.02637 121.8
[M+HCOO]- 181.02731 141.5
[M+CH3COO]- 195.04296 170.1
[M+Na-2H]- 157.00378 129.0
[M]+ 136.02856 126.4
[M]- 136.02966 126.4
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