CID 172097

68015-73-6

Structural Information

Molecular Formula
C18H28O4
SMILES
CC(C)CCCCCC1=CC=C(C=C1)OCCOCC(=O)O
InChI
InChI=1S/C18H28O4/c1-15(2)6-4-3-5-7-16-8-10-17(11-9-16)22-13-12-21-14-18(19)20/h8-11,15H,3-7,12-14H2,1-2H3,(H,19,20)
InChIKey
LSWYDUANTARQBJ-UHFFFAOYSA-N
Compound name
2-[2-[4-(6-methylheptyl)phenoxy]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 177.4
[M+Na]+ 331.187978 180.9
[M-H]- 307.191484 178.3
[M+NH4]+ 326.232583 191.3
[M+K]+ 347.161918 178.5
[M+H-H2O]+ 291.196020 169.9
[M+HCOO]- 353.196961 196.5
[M+CH3COO]- 367.212611 205.7
[M+Na-2H]- 329.173426 177.1
[M]+ 308.19821142 182.8
[M]- 308.19930858 182.8
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.