CID 169501874

R-4'-hydroxybupropion-sulfate

Structural Information

Molecular Formula
C13H18ClNO5S
SMILES
C[C@H](C(=O)C1=CC(=C(C=C1)OS(=O)(=O)O)Cl)NC(C)(C)C
InChI
InChI=1S/C13H18ClNO5S/c1-8(15-13(2,3)4)12(16)9-5-6-11(10(14)7-9)20-21(17,18)19/h5-8,15H,1-4H3,(H,17,18,19)/t8-/m1/s1
InChIKey
GNULCSIJLSXTDL-MRVPVSSYSA-N
Compound name
[4-[(2R)-2-(tert-butylamino)propanoyl]-2-chlorophenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.05942 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.066696 170.1
[M+Na]+ 358.048638 177.0
[M-H]- 334.052144 172.9
[M+NH4]+ 353.093243 184.3
[M+K]+ 374.022578 173.5
[M+H-H2O]+ 318.056680 165.5
[M+HCOO]- 380.057621 179.6
[M+CH3COO]- 394.073271 205.4
[M+Na-2H]- 356.034086 172.0
[M]+ 335.05887142 176.5
[M]- 335.05996858 176.5
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

No patent data available for this compound.