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]+ 309.20604 177.4
[M+Na]+ 331.18798 180.9
[M-H]- 307.19148 178.3
[M+NH4]+ 326.23258 191.3
[M+K]+ 347.16192 178.5
[M+H-H2O]+ 291.19602 169.9
[M+HCOO]- 353.19696 196.5
[M+CH3COO]- 367.21261 205.7
[M+Na-2H]- 329.17343 177.1
[M]+ 308.19821 182.8
[M]- 308.19931 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.