CID 119048

3-(2,4-dichlorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O3
SMILES
C1=CC(=C(C=C1Cl)Cl)OCCC(=O)O
InChI
InChI=1S/C9H8Cl2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
XHUAIKXCACQSGV-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

546
Patents

233.98505 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe