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

38
Patents

320.23514 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 180.7
[M+Na]+ 343.22436 185.6
[M-H]- 319.22786 182.3
[M+NH4]+ 338.26896 195.0
[M+K]+ 359.19830 182.8
[M+H-H2O]+ 303.23240 174.8
[M+HCOO]- 365.23334 196.8
[M+CH3COO]- 379.24899 211.0
[M+Na-2H]- 341.20981 182.0
[M]+ 320.23459 185.6
[M]- 320.23569 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