CID 20985404

3-(3,5-dichlorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8Cl2O3
SMILES
C1=C(C=C(C=C1Cl)Cl)OCCC(=O)O
InChI
InChI=1S/C9H8Cl2O3/c10-6-3-7(11)5-8(4-6)14-2-1-9(12)13/h3-5H,1-2H2,(H,12,13)
InChIKey
KCXNBTVQFJREHK-UHFFFAOYSA-N
Compound name
3-(3,5-dichlorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.98505 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.992326 141.8
[M+Na]+ 256.974268 151.7
[M-H]- 232.977774 144.0
[M+NH4]+ 252.018873 160.6
[M+K]+ 272.948208 146.9
[M+H-H2O]+ 216.982310 138.4
[M+HCOO]- 278.983251 155.2
[M+CH3COO]- 292.998901 185.6
[M+Na-2H]- 254.959716 146.0
[M]+ 233.98450142 146.7
[M]- 233.98559858 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