CID 7207

4-(4-chloro-2-methylphenoxy)butanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CC1=C(C=CC(=C1)Cl)OCCCC(=O)O
InChI
InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
LLWADFLAOKUBDR-UHFFFAOYSA-N
Compound name
4-(4-chloro-2-methylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

23
References

21925
Patents

228.05533 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06261 146.2
[M+Na]+ 251.04455 155.0
[M-H]- 227.04805 148.8
[M+NH4]+ 246.08915 164.9
[M+K]+ 267.01849 151.2
[M+H-H2O]+ 211.05259 141.6
[M+HCOO]- 273.05353 164.1
[M+CH3COO]- 287.06918 186.9
[M+Na-2H]- 249.03000 150.0
[M]+ 228.05478 150.8
[M]- 228.05588 150.8
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