CID 3078346

3,4-piperidinediol, 1,3-dimethyl-4-ethynyl-6-(4-fluorophenyl)-, (3-alpha,4-beta,6-beta)-

Structural Information

Molecular Formula
C15H18FNO2
SMILES
C[C@@]1(CN([C@@H](C[C@]1(C#C)O)C2=CC=C(C=C2)F)C)O
InChI
InChI=1S/C15H18FNO2/c1-4-15(19)9-13(17(3)10-14(15,2)18)11-5-7-12(16)8-6-11/h1,5-8,13,18-19H,9-10H2,2-3H3/t13-,14-,15-/m0/s1
InChIKey
ZFYNRIXJKNESEJ-KKUMJFAQSA-N
Compound name
(3S,4R,6S)-4-ethynyl-6-(4-fluorophenyl)-1,3-dimethylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.13217 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.13945 158.3
[M+Na]+ 286.12139 169.5
[M-H]- 262.12489 158.8
[M+NH4]+ 281.16599 174.7
[M+K]+ 302.09533 162.1
[M+H-H2O]+ 246.12943 146.1
[M+HCOO]- 308.13037 168.5
[M+CH3COO]- 322.14602 199.6
[M+Na-2H]- 284.10684 160.4
[M]+ 263.13162 149.0
[M]- 263.13272 149.0
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.