CID 17554

3,3-dichloroprop-2-enal

Structural Information

Molecular Formula
C3H2Cl2O
SMILES
C(=C(Cl)Cl)C=O
InChI
InChI=1S/C3H2Cl2O/c4-3(5)1-2-6/h1-2H
InChIKey
YCOYDSQEOWWYDT-UHFFFAOYSA-N
Compound name
3,3-dichloroprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

123.94827 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.95555 116.3
[M+Na]+ 146.93749 126.3
[M-H]- 122.94099 116.5
[M+NH4]+ 141.98209 139.7
[M+K]+ 162.91143 122.7
[M+H-H2O]+ 106.94553 114.5
[M+HCOO]- 168.94647 131.1
[M+CH3COO]- 182.96212 167.5
[M+Na-2H]- 144.92294 122.7
[M]+ 123.94772 118.3
[M]- 123.94882 118.3
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