CID 83700145

3-(3-chloro-5-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C9H9ClO3
SMILES
C1=C(C=C(C=C1O)Cl)CCC(=O)O
InChI
InChI=1S/C9H9ClO3/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,11H,1-2H2,(H,12,13)
InChIKey
AEWLGOJBKRCCAZ-UHFFFAOYSA-N
Compound name
3-(3-chloro-5-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 137.4
[M+Na]+ 223.013238 146.6
[M-H]- 199.016744 138.9
[M+NH4]+ 218.057843 156.5
[M+K]+ 238.987178 142.4
[M+H-H2O]+ 183.021280 133.5
[M+HCOO]- 245.022221 154.4
[M+CH3COO]- 259.037871 178.3
[M+Na-2H]- 220.998686 141.7
[M]+ 200.02347142 139.4
[M]- 200.02456858 139.4
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

No patent data available for this compound.