CID 441116

2-(4'-chlorophenyl)-3,3-dichloropropenoate

Structural Information

Molecular Formula
C9H5Cl3O2
SMILES
C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)O)Cl
InChI
InChI=1S/C9H5Cl3O2/c10-6-3-1-5(2-4-6)7(8(11)12)9(13)14/h1-4H,(H,13,14)
InChIKey
VENGXMIQYSHOTO-UHFFFAOYSA-N
Compound name
3,3-dichloro-2-(4-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

249.93552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.942796 142.8
[M+Na]+ 272.924738 151.8
[M-H]- 248.928244 143.9
[M+NH4]+ 267.969343 160.6
[M+K]+ 288.898678 145.8
[M+H-H2O]+ 232.932780 140.6
[M+HCOO]- 294.933721 149.1
[M+CH3COO]- 308.949371 188.2
[M+Na-2H]- 270.910186 144.5
[M]+ 249.93497142 144.3
[M]- 249.93606858 144.3
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