CID 49768188

Schembl16652937

Structural Information

Molecular Formula
C13H19NO2
SMILES
C[C@@]1(CN(CC[C@@H]1O)CC2=CC=CC=C2)O
InChI
InChI=1S/C13H19NO2/c1-13(16)10-14(8-7-12(13)15)9-11-5-3-2-4-6-11/h2-6,12,15-16H,7-10H2,1H3/t12-,13-/m0/s1
InChIKey
QATBNVBBTPTTJW-STQMWFEESA-N
Compound name
(3S,4S)-1-benzyl-3-methylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.14159 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.8
[M+Na]+ 244.13081 157.7
[M-H]- 220.13431 154.1
[M+NH4]+ 239.17541 169.4
[M+K]+ 260.10475 154.1
[M+H-H2O]+ 204.13885 145.0
[M+HCOO]- 266.13979 168.3
[M+CH3COO]- 280.15544 183.4
[M+Na-2H]- 242.11626 156.1
[M]+ 221.14104 147.0
[M]- 221.14214 147.0
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

No patent data available for this compound.