CID 81599

3-(3-chlorophenoxy)propanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

200.02402 Da
Monoisotopic Mass

2.5
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

No literature data available for this compound.

Patent stripe

patents stripe