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

7
Patents

300.17255 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 171.5
[M+Na]+ 323.161768 171.7
[M-H]- 299.165274 167.9
[M+NH4]+ 318.206373 192.1
[M+K]+ 339.135708 168.1
[M+H-H2O]+ 283.169810 163.7
[M+HCOO]- 345.170751 174.9
[M+CH3COO]- 359.186401 177.9
[M+Na-2H]- 321.147216 178.5
[M]+ 300.17200142 171.4
[M]- 300.17309858 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