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]+ 258.125536 158.9
[M+Na]+ 280.107478 165.4
[M-H]- 256.110984 160.0
[M+NH4]+ 275.152083 175.6
[M+K]+ 296.081418 161.4
[M+H-H2O]+ 240.115520 154.7
[M+HCOO]- 302.116461 172.6
[M+CH3COO]- 316.132111 194.8
[M+Na-2H]- 278.092926 160.8
[M]+ 257.11771142 159.7
[M]- 257.11880858 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.