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

1
Patents

333.17288 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.18016 174.9
[M+Na]+ 356.16210 175.7
[M-H]- 332.16560 174.3
[M+NH4]+ 351.20670 192.9
[M+K]+ 372.13604 170.7
[M+H-H2O]+ 316.17014 163.0
[M+HCOO]- 378.17108 179.8
[M+CH3COO]- 392.18673 181.2
[M+Na-2H]- 354.14755 183.8
[M]+ 333.17233 174.2
[M]- 333.17343 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