CID 6571

Chloroacetone

Structural Information

Molecular Formula
C3H5ClO
SMILES
CC(=O)CCl
InChI
InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
InChIKey
BULLHNJGPPOUOX-UHFFFAOYSA-N
Compound name
1-chloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

62
References

20268
Patents

92.00289 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.010166 111.6
[M+Na]+ 114.99211 120.9
[M-H]- 90.995614 112.4
[M+NH4]+ 110.03671 136.1
[M+K]+ 130.96605 119.7
[M+H-H2O]+ 75.000150 109.0
[M+HCOO]- 137.00109 131.3
[M+CH3COO]- 151.01674 164.0
[M+Na-2H]- 112.97756 118.8
[M]+ 92.002341 113.6
[M]- 92.003439 113.6
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