CID 10793

1,3-dichloroacetone

Structural Information

Molecular Formula
C3H4Cl2O
SMILES
C(C(=O)CCl)Cl
InChI
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKey
SUNMBRGCANLOEG-UHFFFAOYSA-N
Compound name
1,3-dichloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

113
References

14907
Patents

125.96392 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.97120 117.3
[M+Na]+ 148.95314 126.9
[M-H]- 124.95664 117.4
[M+NH4]+ 143.99774 140.7
[M+K]+ 164.92708 123.9
[M+H-H2O]+ 108.96118 115.4
[M+HCOO]- 170.96212 131.9
[M+CH3COO]- 184.97777 169.1
[M+Na-2H]- 146.93859 123.8
[M]+ 125.96337 120.0
[M]- 125.96447 120.0
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