CID 13060743

2-(3,5-dichlorophenoxy)butanoic acid

Structural Information

Molecular Formula
C10H10Cl2O3
SMILES
CCC(C(=O)O)OC1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C10H10Cl2O3/c1-2-9(10(13)14)15-8-4-6(11)3-7(12)5-8/h3-5,9H,2H2,1H3,(H,13,14)
InChIKey
XBQZTXIEWGIKFR-UHFFFAOYSA-N
Compound name
2-(3,5-dichlorophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

248.0007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.007976 145.8
[M+Na]+ 270.989918 155.1
[M-H]- 246.993424 148.0
[M+NH4]+ 266.034523 164.0
[M+K]+ 286.963858 150.5
[M+H-H2O]+ 230.997960 142.4
[M+HCOO]- 292.998901 158.0
[M+CH3COO]- 307.014551 189.4
[M+Na-2H]- 268.975366 148.3
[M]+ 248.00015142 150.6
[M]- 248.00124858 150.6
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