CID 16771014

2-[4-(adamantan-1-yl)phenoxy]propanoic acid

Structural Information

Molecular Formula
C19H24O3
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C19H24O3/c1-12(18(20)21)22-17-4-2-16(3-5-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H,20,21)
InChIKey
GABFCYXGNGRLDU-UHFFFAOYSA-N
Compound name
2-[4-(1-adamantyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

300.17255 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.5
[M+Na]+ 323.16177 171.7
[M-H]- 299.16527 167.9
[M+NH4]+ 318.20637 192.1
[M+K]+ 339.13571 168.1
[M+H-H2O]+ 283.16981 163.7
[M+HCOO]- 345.17075 174.9
[M+CH3COO]- 359.18640 177.9
[M+Na-2H]- 321.14722 178.5
[M]+ 300.17200 171.4
[M]- 300.17310 171.4
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