CID 22943248

(2r)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

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-/m1/s1
InChIKey
MYCARDPPKMGEQK-LLVKDONJSA-N
Compound name
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

540
Patents

255.1026 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.109876 157.9
[M+Na]+ 278.091818 164.3
[M-H]- 254.095324 160.1
[M+NH4]+ 273.136423 175.0
[M+K]+ 294.065758 160.3
[M+H-H2O]+ 238.099860 153.1
[M+HCOO]- 300.100801 173.3
[M+CH3COO]- 314.116451 195.2
[M+Na-2H]- 276.077266 161.0
[M]+ 255.10205142 159.5
[M]- 255.10314858 159.5
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

patents stripe