CID 819311

3-(3,4-dichlorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O3
SMILES
C1=CC(=C(C=C1OCCC(=O)O)Cl)Cl
InChI
InChI=1S/C9H8Cl2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
HIJYXPCTXDQKGU-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

233.98505 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99233 141.8
[M+Na]+ 256.97427 151.7
[M-H]- 232.97777 144.0
[M+NH4]+ 252.01887 160.6
[M+K]+ 272.94821 146.9
[M+H-H2O]+ 216.98231 138.4
[M+HCOO]- 278.98325 155.2
[M+CH3COO]- 292.99890 185.6
[M+Na-2H]- 254.95972 146.0
[M]+ 233.98450 146.7
[M]- 233.98560 146.7
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

patents stripe