CID 9834682

Rel-(alphar)-3-chloro-alpha-((1r)-1-((1,1-dimethylethyl)amino)ethyl)benzenemethanol

Structural Information

Molecular Formula
C13H20ClNO
SMILES
C[C@@H]([C@H](C1=CC(=CC=C1)Cl)O)NC(C)(C)C
InChI
InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1
InChIKey
NDPTTXIBLSWNSF-JOYOIKCWSA-N
Compound name
(1S,2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

16
References

587
Patents

241.12334 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13062 156.2
[M+Na]+ 264.11256 162.3
[M-H]- 240.11606 158.3
[M+NH4]+ 259.15716 174.0
[M+K]+ 280.08650 158.4
[M+H-H2O]+ 224.12060 151.5
[M+HCOO]- 286.12154 171.1
[M+CH3COO]- 300.13719 194.0
[M+Na-2H]- 262.09801 159.1
[M]+ 241.12279 157.0
[M]- 241.12389 157.0
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