CID 53993531

Ns00066850

Structural Information

Molecular Formula
C9H9ClO4
SMILES
CC1=CC(=CC(=C1OCC(=O)O)O)Cl
InChI
InChI=1S/C9H9ClO4/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3,11H,4H2,1H3,(H,12,13)
InChIKey
KGMWANDZGMXYHS-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-hydroxy-6-methylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.01894 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.026216 139.3
[M+Na]+ 239.008158 149.3
[M-H]- 215.011664 141.2
[M+NH4]+ 234.052763 158.0
[M+K]+ 254.982098 145.7
[M+H-H2O]+ 199.016200 135.4
[M+HCOO]- 261.017141 156.5
[M+CH3COO]- 275.032791 181.7
[M+Na-2H]- 236.993606 143.0
[M]+ 216.01839142 143.2
[M]- 216.01948858 143.2
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

No patent data available for this compound.