CID 155519228

Chembl4447155

Structural Information

Molecular Formula
C13H20ClNO2
SMILES
C[C@H]([C@H](C1=CC(=C(C=C1)O)Cl)O)NC(C)(C)C
InChI
InChI=1S/C13H20ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,12,15-17H,1-4H3/t8-,12-/m1/s1
InChIKey
OVCZIEKVPBZCBH-PRHODGIISA-N
Compound name
4-[(1S,2R)-2-(tert-butylamino)-1-hydroxypropyl]-2-chlorophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

257.11826 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.12554 158.9
[M+Na]+ 280.10748 165.4
[M-H]- 256.11098 160.0
[M+NH4]+ 275.15208 175.6
[M+K]+ 296.08142 161.4
[M+H-H2O]+ 240.11552 154.7
[M+HCOO]- 302.11646 172.6
[M+CH3COO]- 316.13211 194.8
[M+Na-2H]- 278.09293 160.8
[M]+ 257.11771 159.7
[M]- 257.11881 159.7
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.