CID 28715

17719-30-1

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CCCCC1(CNC1=O)C2=CC=CC=C2

InChI

InChI=1S/C13H17NO/c1-2-3-9-13(10-14-12(13)15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,15)

InChIKey

KYWUFESZSCDFSH-UHFFFAOYSA-N

Compound name

3-butyl-3-phenylazetidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 203.13101 Da
Monoisotopic Mass: 2.7
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]+	204.138286	146.1
[M+Na]+	226.120228	152.1
[M-H]-	202.123734	149.8
[M+NH4]+	221.164833	158.8
[M+K]+	242.094168	151.3
[M+H-H2O]+	186.128270	134.9
[M+HCOO]-	248.129211	165.3
[M+CH3COO]-	262.144861	186.7
[M+Na-2H]-	224.105676	151.7
[M]+	203.13046142	153.3
[M]-	203.13155858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe