CID 71354118

2-[2-(4-octylphenoxy)ethoxy]acetic acid

Structural Information

Molecular Formula
C18H28O4
SMILES
CCCCCCCCC1=CC=C(C=C1)OCCOCC(=O)O
InChI
InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)22-14-13-21-15-18(19)20/h9-12H,2-8,13-15H2,1H3,(H,19,20)
InChIKey
XZNGROLKAUBWMB-UHFFFAOYSA-N
Compound name
2-[2-(4-octylphenoxy)ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 176.9
[M+Na]+ 331.187978 180.7
[M-H]- 307.191484 177.7
[M+NH4]+ 326.232583 190.9
[M+K]+ 347.161918 177.7
[M+H-H2O]+ 291.196020 169.3
[M+HCOO]- 353.196961 197.0
[M+CH3COO]- 367.212611 204.9
[M+Na-2H]- 329.173426 177.9
[M]+ 308.19821142 183.0
[M]- 308.19930858 183.0
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

No patent data available for this compound.