CID 10444661

Ciclonicate

Structural Information

Molecular Formula
C15H21NO2
SMILES
C[C@@H]1C[C@H](CC(C1)(C)C)OC(=O)C2=CN=CC=C2
InChI
InChI=1S/C15H21NO2/c1-11-7-13(9-15(2,3)8-11)18-14(17)12-5-4-6-16-10-12/h4-6,10-11,13H,7-9H2,1-3H3/t11-,13-/m1/s1
InChIKey
GQSGZTBDVNUIQS-DGCLKSJQSA-N
Compound name
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

70883
Patents

247.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.16451 159.1
[M+Na]+ 270.14645 171.6
[M+NH4]+ 265.19105 168.6
[M+K]+ 286.12039 162.9
[M-H]- 246.14995 162.4
[M+Na-2H]- 268.13190 167.2
[M]+ 247.15668 161.9
[M]- 247.15778 161.9
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