CID 76780

3-(4-chlorophenoxy)propionic acid

Structural Information

Molecular Formula
C9H9ClO3
SMILES
C1=CC(=CC=C1OCCC(=O)O)Cl
InChI
InChI=1S/C9H9ClO3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
OWHJDUCBLVMRBJ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

97
Patents

200.02402 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 137.5
[M+Na]+ 223.013238 146.2
[M-H]- 199.016744 140.0
[M+NH4]+ 218.057843 157.0
[M+K]+ 238.987178 142.8
[M+H-H2O]+ 183.021280 133.0
[M+HCOO]- 245.022221 156.0
[M+CH3COO]- 259.037871 179.7
[M+Na-2H]- 220.998686 143.0
[M]+ 200.02347142 141.0
[M]- 200.02456858 141.0
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