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

373
Patents

320.23514 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 179.4
[M+Na]+ 343.22436 184.1
[M-H]- 319.22786 181.2
[M+NH4]+ 338.26896 193.7
[M+K]+ 359.19830 181.9
[M+H-H2O]+ 303.23240 173.8
[M+HCOO]- 365.23334 194.6
[M+CH3COO]- 379.24899 211.9
[M+Na-2H]- 341.20981 179.7
[M]+ 320.23459 183.8
[M]- 320.23569 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