CID 174891

2-(2,4-di-tert-pentylphenoxy)hexanoic acid

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCC(C(=O)O)OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C22H36O3/c1-8-11-12-19(20(23)24)25-18-14-13-16(21(4,5)9-2)15-17(18)22(6,7)10-3/h13-15,19H,8-12H2,1-7H3,(H,23,24)
InChIKey
YZYMIFDQSDOKLE-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

348.26645 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 188.8
[M+Na]+ 371.25567 192.5
[M-H]- 347.25917 190.1
[M+NH4]+ 366.30027 201.8
[M+K]+ 387.22961 189.9
[M+H-H2O]+ 331.26371 182.7
[M+HCOO]- 393.26465 203.2
[M+CH3COO]- 407.28030 217.8
[M+Na-2H]- 369.24112 188.0
[M]+ 348.26590 193.8
[M]- 348.26700 193.8
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

patents stripe