CID 3020544

85204-34-8

Structural Information

Molecular Formula
C18H26O3
SMILES
CC(C(=O)O)OC1=C(C=C(C=C1)C(C)(C)C)C2CCCC2
InChI
InChI=1S/C18H26O3/c1-12(17(19)20)21-16-10-9-14(18(2,3)4)11-15(16)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3,(H,19,20)
InChIKey
IIBQTSAECXHWKN-UHFFFAOYSA-N
Compound name
2-(4-tert-butyl-2-cyclopentylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.195476 171.1
[M+Na]+ 313.177418 175.3
[M-H]- 289.180924 175.9
[M+NH4]+ 308.222023 187.7
[M+K]+ 329.151358 172.8
[M+H-H2O]+ 273.185460 165.1
[M+HCOO]- 335.186401 187.8
[M+CH3COO]- 349.202051 201.1
[M+Na-2H]- 311.162866 169.5
[M]+ 290.18765142 170.3
[M]- 290.18874858 170.3
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

No patent data available for this compound.