CID 3050456

4-piperidone, 1-equatorial,3-axial-dimethyl-3-equatorial-hydroxy-6-equatorial-(p-nitrophenyl)-, hydrochloride

Structural Information

Molecular Formula
C13H16N2O4
SMILES
C[C@]1(CN([C@@H](CC1=O)C2=CC=C(C=C2)[N+](=O)[O-])C)O
InChI
InChI=1S/C13H16N2O4/c1-13(17)8-14(2)11(7-12(13)16)9-3-5-10(6-4-9)15(18)19/h3-6,11,17H,7-8H2,1-2H3/t11-,13+/m0/s1
InChIKey
QTHSCSXFDSUCLM-WCQYABFASA-N
Compound name
(2S,5R)-5-hydroxy-1,5-dimethyl-2-(4-nitrophenyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.111 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 157.0
[M+Na]+ 287.10022 163.8
[M-H]- 263.10372 161.4
[M+NH4]+ 282.14482 172.9
[M+K]+ 303.07416 157.0
[M+H-H2O]+ 247.10826 154.8
[M+HCOO]- 309.10920 176.3
[M+CH3COO]- 323.12485 188.8
[M+Na-2H]- 285.08567 162.4
[M]+ 264.11045 153.1
[M]- 264.11155 153.1
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.