CID 38413

1-acetoxy-3-chloroacetone

Structural Information

Molecular Formula
C5H7ClO3
SMILES
CC(=O)OCC(=O)CCl
InChI
InChI=1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3
InChIKey
LCMPIWIWBGHBOY-UHFFFAOYSA-N
Compound name
(3-chloro-2-oxopropyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

393
Patents

150.00838 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.01566 125.1
[M+Na]+ 172.99760 133.7
[M-H]- 149.00110 125.8
[M+NH4]+ 168.04220 147.2
[M+K]+ 188.97154 132.7
[M+H-H2O]+ 133.00564 121.9
[M+HCOO]- 195.00658 144.0
[M+CH3COO]- 209.02223 173.2
[M+Na-2H]- 170.98305 130.1
[M]+ 150.00783 129.5
[M]- 150.00893 129.5
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