CID 21786235

Schleiferon a

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CC(C(=O)C)NCCC1=CC=CC=C1

InChI

InChI=1S/C12H17NO/c1-10(11(2)14)13-9-8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3

InChIKey

WGOUDWYOCIOVMG-UHFFFAOYSA-N

Compound name

3-(2-phenylethylamino)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 191.13101 Da
Monoisotopic Mass: 1.9
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]+	192.138286	144.9
[M+Na]+	214.120228	149.9
[M-H]-	190.123734	148.0
[M+NH4]+	209.164833	163.9
[M+K]+	230.094168	148.0
[M+H-H2O]+	174.128270	138.4
[M+HCOO]-	236.129211	167.9
[M+CH3COO]-	250.144861	188.1
[M+Na-2H]-	212.105676	149.2
[M]+	191.13046142	144.6
[M]-	191.13155858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe