CID 446

1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one

Structural Information

Molecular Formula
C13H18ClNO2
SMILES
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO
InChI
InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
InChIKey
AKOAEVOSDHIVFX-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

44
References

1728
Patents

255.1026 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10988 157.7
[M+Na]+ 278.09182 164.0
[M-H]- 254.09532 159.8
[M+NH4]+ 273.13642 174.7
[M+K]+ 294.06576 160.0
[M+H-H2O]+ 238.09986 152.9
[M+HCOO]- 300.10080 173.1
[M+CH3COO]- 314.11645 195.8
[M+Na-2H]- 276.07727 160.7
[M]+ 255.10205 159.3
[M]- 255.10315 159.3
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