CID 6917663

Picenadolum

Structural Information

Molecular Formula
C16H25NO
SMILES
CCC[C@]1(CCN(C[C@H]1C)C)C2=CC(=CC=C2)O
InChI
InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m1/s1
InChIKey
RTOHPIRUUAKHOZ-CZUORRHYSA-N
Compound name
3-[(3S,4R)-1,3-dimethyl-4-propylpiperidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

7
Patents

247.19362 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.20090 160.5
[M+Na]+ 270.18284 166.6
[M-H]- 246.18634 164.1
[M+NH4]+ 265.22744 178.2
[M+K]+ 286.15678 162.7
[M+H-H2O]+ 230.19088 153.3
[M+HCOO]- 292.19182 177.4
[M+CH3COO]- 306.20747 194.1
[M+Na-2H]- 268.16829 163.1
[M]+ 247.19307 157.6
[M]- 247.19417 157.6
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