CID 625983

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

Structural Information

Molecular Formula
C20H32O3
SMILES
CCC(C(=O)O)OC1=C(C=C(C=C1)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)
InChIKey
PHCYXPLSQNMCRY-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

650
Patents

320.23514 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.242416 179.4
[M+Na]+ 343.224358 184.1
[M-H]- 319.227864 181.2
[M+NH4]+ 338.268963 193.7
[M+K]+ 359.198298 181.9
[M+H-H2O]+ 303.232400 173.8
[M+HCOO]- 365.233341 194.6
[M+CH3COO]- 379.248991 211.9
[M+Na-2H]- 341.209806 179.7
[M]+ 320.23459142 183.8
[M]- 320.23568858 183.8
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