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]+ 250.94280 142.8
[M+Na]+ 272.92474 151.8
[M-H]- 248.92824 143.9
[M+NH4]+ 267.96934 160.6
[M+K]+ 288.89868 145.8
[M+H-H2O]+ 232.93278 140.6
[M+HCOO]- 294.93372 149.1
[M+CH3COO]- 308.94937 188.2
[M+Na-2H]- 270.91019 144.5
[M]+ 249.93497 144.3
[M]- 249.93607 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.