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]+ 336.06670 170.1
[M+Na]+ 358.04864 177.0
[M-H]- 334.05214 172.9
[M+NH4]+ 353.09324 184.3
[M+K]+ 374.02258 173.5
[M+H-H2O]+ 318.05668 165.5
[M+HCOO]- 380.05762 179.6
[M+CH3COO]- 394.07327 205.4
[M+Na-2H]- 356.03409 172.0
[M]+ 335.05887 176.5
[M]- 335.05997 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.