CID 37281

Phenyl 3-adamantanecarboxylate

Structural Information

Molecular Formula
C17H20O2
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)OC4=CC=CC=C4
InChI
InChI=1S/C17H20O2/c18-16(19-15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
InChIKey
NYEFYOIDZWYVAM-UHFFFAOYSA-N
Compound name
phenyl adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

256.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15361 159.1
[M+Na]+ 279.13555 170.3
[M+NH4]+ 274.18015 172.5
[M+K]+ 295.10949 159.7
[M-H]- 255.13905 159.7
[M+Na-2H]- 277.12100 159.3
[M]+ 256.14578 161.1
[M]- 256.14688 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe