CID 43176178

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.05533 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 146.3
[M+Na]+ 251.04455 153.6
[M-H]- 227.04805 148.7
[M+NH4]+ 246.08915 164.6
[M+K]+ 267.01849 150.8
[M+H-H2O]+ 211.05259 141.7
[M+HCOO]- 273.05353 162.2
[M+CH3COO]- 287.06918 187.5
[M+Na-2H]- 249.03000 148.3
[M]+ 228.05478 149.4
[M]- 228.05588 149.4
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.