CID 446

Hydroxybupropion

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO
InChI
InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
InChIKey
AKOAEVOSDHIVFX-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

44
References

1155
Patents

255.1026 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 157.7
[M+Na]+ 278.09182 164.0
[M-H]- 254.09532 159.8
[M+NH4]+ 273.13642 174.7
[M+K]+ 294.06576 160.0
[M+H-H2O]+ 238.09986 152.9
[M+HCOO]- 300.10080 173.1
[M+CH3COO]- 314.11645 195.8
[M+Na-2H]- 276.07727 160.7
[M]+ 255.10205 159.3
[M]- 255.10315 159.3
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.