CID 12247373

39261-88-6

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

CC(=O)CNCC1=CC=CC=C1

InChI

InChI=1S/C10H13NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3

InChIKey

LMPSHUFASYKEEH-UHFFFAOYSA-N

Compound name

1-(benzylamino)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 163.09972 Da
Monoisotopic Mass: 1.0
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]+	164.10700	135.1
[M+Na]+	186.08894	141.2
[M-H]-	162.09244	138.5
[M+NH4]+	181.13354	155.3
[M+K]+	202.06288	139.4
[M+H-H2O]+	146.09698	128.9
[M+HCOO]-	208.09792	159.8
[M+CH3COO]-	222.11357	181.1
[M+Na-2H]-	184.07439	141.8
[M]+	163.09917	134.7
[M]-	163.10027	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe