CID 289391

4-(2-(4-tert-octylphenoxy)ethoxy)benzoic acid

Structural Information

Molecular Formula
C23H30O4
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C23H30O4/c1-22(2,3)16-23(4,5)18-8-12-20(13-9-18)27-15-14-26-19-10-6-17(7-11-19)21(24)25/h6-13H,14-16H2,1-5H3,(H,24,25)
InChIKey
OGNYKSZIFQUMPV-UHFFFAOYSA-N
Compound name
4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

370.21442 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.22170 191.8
[M+Na]+ 393.20364 196.4
[M-H]- 369.20714 196.6
[M+NH4]+ 388.24824 203.4
[M+K]+ 409.17758 193.2
[M+H-H2O]+ 353.21168 184.1
[M+HCOO]- 415.21262 208.4
[M+CH3COO]- 429.22827 217.1
[M+Na-2H]- 391.18909 194.1
[M]+ 370.21387 196.3
[M]- 370.21497 196.3
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

patents stripe