CID 64501

P-(1-adamantyl)phenyl nicotinate

Structural Information

Molecular Formula
C22H23NO2
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OC(=O)C5=CN=CC=C5
InChI
InChI=1S/C22H23NO2/c24-21(18-2-1-7-23-14-18)25-20-5-3-19(4-6-20)22-11-15-8-16(12-22)10-17(9-15)13-22/h1-7,14-17H,8-13H2
InChIKey
DBKLIGHGFZVBFK-UHFFFAOYSA-N
Compound name
[4-(1-adamantyl)phenyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

333.17288 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.180156 174.9
[M+Na]+ 356.162098 175.7
[M-H]- 332.165604 174.3
[M+NH4]+ 351.206703 192.9
[M+K]+ 372.136038 170.7
[M+H-H2O]+ 316.170140 163.0
[M+HCOO]- 378.171081 179.8
[M+CH3COO]- 392.186731 181.2
[M+Na-2H]- 354.147546 183.8
[M]+ 333.17233142 174.2
[M]- 333.17342858 174.2
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