CID 3031062

1049718-43-5

Structural Information

Molecular Formula

C₁₃H₁₈BrNO

SMILES

CC(C(=O)C1=CC(=CC=C1)Br)NC(C)(C)C

InChI

InChI=1S/C13H18BrNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3

InChIKey

GIDJZDYNVHMFAH-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-2-(tert-butylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 283.0572 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	284.06448	160.1
[M+Na]+	306.04642	169.1
[M-H]-	282.04992	166.0
[M+NH4]+	301.09102	179.4
[M+K]+	322.02036	158.0
[M+H-H2O]+	266.05446	159.4
[M+HCOO]-	328.05540	178.6
[M+CH3COO]-	342.07105	201.1
[M+Na-2H]-	304.03187	164.7
[M]+	283.05665	178.3
[M]-	283.05775	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe