CID 10567

1,1-dichloroacetone

Structural Information

Molecular Formula
C3H4Cl2O
SMILES
CC(=O)C(Cl)Cl
InChI
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
InChIKey
CSVFWMMPUJDVKH-UHFFFAOYSA-N
Compound name
1,1-dichloropropan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

21
References

4193
Patents

125.96392 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.97120 116.8
[M+Na]+ 148.95314 126.2
[M-H]- 124.95664 117.1
[M+NH4]+ 143.99774 140.2
[M+K]+ 164.92708 123.6
[M+H-H2O]+ 108.96118 115.1
[M+HCOO]- 170.96212 130.5
[M+CH3COO]- 184.97777 169.9
[M+Na-2H]- 146.93859 122.1
[M]+ 125.96337 119.0
[M]- 125.96447 119.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.