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

4199
Patents

125.96392 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.971196 116.8
[M+Na]+ 148.953138 126.2
[M-H]- 124.956644 117.1
[M+NH4]+ 143.997743 140.2
[M+K]+ 164.927078 123.6
[M+H-H2O]+ 108.961180 115.1
[M+HCOO]- 170.962121 130.5
[M+CH3COO]- 184.977771 169.9
[M+Na-2H]- 146.938586 122.1
[M]+ 125.96337142 119.0
[M]- 125.96446858 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

literature stripe

Patent stripe

patents stripe