CID 49849377

R-4'-hydroxybupropion

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
C[C@H](C(=O)C1=CC(=C(C=C1)O)Cl)NC(C)(C)C
InChI
InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m1/s1
InChIKey
LSZBTGUSYVNVLH-MRVPVSSYSA-N
Compound name
(2R)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

0
Patents

255.1026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 157.2
[M+Na]+ 278.09182 164.5
[M-H]- 254.09532 159.8
[M+NH4]+ 273.13642 174.7
[M+K]+ 294.06576 160.7
[M+H-H2O]+ 238.09986 152.8
[M+HCOO]- 300.10080 172.6
[M+CH3COO]- 314.11645 196.4
[M+Na-2H]- 276.07727 159.6
[M]+ 255.10205 159.2
[M]- 255.10315 159.2
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.