CID 3164941

2-(4-chloro-3,5-dimethylphenoxy)propanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CC1=CC(=CC(=C1Cl)C)OC(C)C(=O)O
InChI
InChI=1S/C11H13ClO3/c1-6-4-9(5-7(2)10(6)12)15-8(3)11(13)14/h4-5,8H,1-3H3,(H,13,14)
InChIKey
OGSDXLUKTYSYNE-UHFFFAOYSA-N
Compound name
2-(4-chloro-3,5-dimethylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

228.05533 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 144.8
[M+Na]+ 251.04455 154.3
[M-H]- 227.04805 147.9
[M+NH4]+ 246.08915 163.8
[M+K]+ 267.01849 151.1
[M+H-H2O]+ 211.05259 140.7
[M+HCOO]- 273.05353 161.7
[M+CH3COO]- 287.06918 189.0
[M+Na-2H]- 249.03000 146.8
[M]+ 228.05478 149.3
[M]- 228.05588 149.3
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