CID 170898

Butanoic acid, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-

Structural Information

Molecular Formula
C20H32O3
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)O)C(C)(C)CC
InChI
InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)
InChIKey
LZSDVFDKDUZVFK-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

42
Patents

320.23514 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.242416 180.7
[M+Na]+ 343.224358 185.6
[M-H]- 319.227864 182.3
[M+NH4]+ 338.268963 195.0
[M+K]+ 359.198298 182.8
[M+H-H2O]+ 303.232400 174.8
[M+HCOO]- 365.233341 196.8
[M+CH3COO]- 379.248991 211.0
[M+Na-2H]- 341.209806 182.0
[M]+ 320.23459142 185.6
[M]- 320.23568858 185.6
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