CID 7542

101-10-0

Structural Information

Molecular Formula
C9H9ClO3
SMILES
CC(C(=O)O)OC1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)
InChIKey
YNTJKQDWYXUTLZ-UHFFFAOYSA-N
Compound name
2-(3-chlorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3
References

9247
Patents

200.02402 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 137.3
[M+Na]+ 223.013238 145.7
[M-H]- 199.016744 139.9
[M+NH4]+ 218.057843 156.7
[M+K]+ 238.987178 142.8
[M+H-H2O]+ 183.021280 132.9
[M+HCOO]- 245.022221 154.8
[M+CH3COO]- 259.037871 180.6
[M+Na-2H]- 220.998686 141.6
[M]+ 200.02347142 140.2
[M]- 200.02456858 140.2
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