CID 20993091

3-(4-(2,4-dichlorophenoxy)phenyl)propanoic acid

Structural Information

Molecular Formula
C15H12Cl2O3
SMILES
C1=CC(=CC=C1CCC(=O)O)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O3/c16-11-4-7-14(13(17)9-11)20-12-5-1-10(2-6-12)3-8-15(18)19/h1-2,4-7,9H,3,8H2,(H,18,19)
InChIKey
FMPYGTZFTZZLBV-UHFFFAOYSA-N
Compound name
3-[4-(2,4-dichlorophenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

310.01636 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02364 163.4
[M+Na]+ 333.00558 173.0
[M-H]- 309.00908 168.6
[M+NH4]+ 328.05018 179.1
[M+K]+ 348.97952 166.7
[M+H-H2O]+ 293.01362 158.0
[M+HCOO]- 355.01456 176.3
[M+CH3COO]- 369.03021 200.2
[M+Na-2H]- 330.99103 166.2
[M]+ 310.01581 168.8
[M]- 310.01691 168.8
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