CID 3078344

120729-79-5

Structural Information

Molecular Formula
C15H17Cl2NO2
SMILES
C[C@@]1(CN([C@@H](C[C@]1(C#C)O)C2=C(C=C(C=C2)Cl)Cl)C)O
InChI
InChI=1S/C15H17Cl2NO2/c1-4-15(20)8-13(18(3)9-14(15,2)19)11-6-5-10(16)7-12(11)17/h1,5-7,13,19-20H,8-9H2,2-3H3/t13-,14-,15-/m0/s1
InChIKey
VGJQPSGQEVSERJ-KKUMJFAQSA-N
Compound name
(3S,4R,6S)-6-(2,4-dichlorophenyl)-4-ethynyl-1,3-dimethylpiperidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.06363 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.070906 163.1
[M+Na]+ 336.052848 176.4
[M-H]- 312.056354 164.7
[M+NH4]+ 331.097453 179.4
[M+K]+ 352.026788 166.6
[M+H-H2O]+ 296.060890 153.8
[M+HCOO]- 358.061831 166.1
[M+CH3COO]- 372.077481 205.6
[M+Na-2H]- 334.038296 164.6
[M]+ 313.06308142 158.1
[M]- 313.06417858 158.1
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.