CID 22943245

Schembl340227

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
CC(C)(C)N[C@@H](CO)C(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m0/s1
InChIKey
MYCARDPPKMGEQK-NSHDSACASA-N
Compound name
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

462
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 158.6
[M+Na]+ 278.09182 169.2
[M+NH4]+ 273.13642 165.6
[M+K]+ 294.06576 164.0
[M-H]- 254.09532 159.3
[M+Na-2H]- 276.07727 163.4
[M]+ 255.10205 160.4
[M]- 255.10315 160.4
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

patents stripe