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]+ 291.19548 171.1
[M+Na]+ 313.17742 175.3
[M-H]- 289.18092 175.9
[M+NH4]+ 308.22202 187.7
[M+K]+ 329.15136 172.8
[M+H-H2O]+ 273.18546 165.1
[M+HCOO]- 335.18640 187.8
[M+CH3COO]- 349.20205 201.1
[M+Na-2H]- 311.16287 169.5
[M]+ 290.18765 170.3
[M]- 290.18875 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.