CID 49849377

78800-57-4

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
C[C@H](C(=O)C1=CC(=C(C=C1)O)Cl)NC(C)(C)C
InChI
InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,15-16H,1-4H3/t8-/m1/s1
InChIKey
LSZBTGUSYVNVLH-MRVPVSSYSA-N
Compound name
(2R)-2-(tert-butylamino)-1-(3-chloro-4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

255.1026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.109876 157.2
[M+Na]+ 278.091818 164.5
[M-H]- 254.095324 159.8
[M+NH4]+ 273.136423 174.7
[M+K]+ 294.065758 160.7
[M+H-H2O]+ 238.099860 152.8
[M+HCOO]- 300.100801 172.6
[M+CH3COO]- 314.116451 196.4
[M+Na-2H]- 276.077266 159.6
[M]+ 255.10205142 159.2
[M]- 255.10314858 159.2
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.