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
3
Annotation Hits

6
References

12182
Patents

247.15723 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.164506 158.0
[M+Na]+ 270.146448 164.0
[M-H]- 246.149954 162.9
[M+NH4]+ 265.191053 175.9
[M+K]+ 286.120388 161.8
[M+H-H2O]+ 230.154490 150.5
[M+HCOO]- 292.155431 176.2
[M+CH3COO]- 306.171081 193.9
[M+Na-2H]- 268.131896 161.2
[M]+ 247.15668142 156.3
[M]- 247.15777858 156.3
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