CID 5131077

2-(4-chlorophenoxy)-3-methylbutanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CC(C)C(C(=O)O)OC1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H13ClO3/c1-7(2)10(11(13)14)15-9-5-3-8(12)4-6-9/h3-7,10H,1-2H3,(H,13,14)
InChIKey
YIDWVTSSFOIVPL-UHFFFAOYSA-N
Compound name
2-(4-chlorophenoxy)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

228.05533 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 147.0
[M+Na]+ 251.04455 158.9
[M+NH4]+ 246.08915 154.5
[M+K]+ 267.01849 154.0
[M-H]- 227.04805 147.6
[M+Na-2H]- 249.03000 152.1
[M]+ 228.05478 149.0
[M]- 228.05588 149.0
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