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 157.9
[M+Na]+ 279.13555 159.2
[M-H]- 255.13905 156.1
[M+NH4]+ 274.18015 181.0
[M+K]+ 295.10949 155.4
[M+H-H2O]+ 239.14359 149.6
[M+HCOO]- 301.14453 164.7
[M+CH3COO]- 315.16018 166.0
[M+Na-2H]- 277.12100 167.8
[M]+ 256.14578 157.7
[M]- 256.14688 157.7
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