CID 52684

73855-95-5

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CCC1(CNC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C12H15NO/c1-2-12(9-13-11(12)14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)

InChIKey

UWPKFNZGDCDBHX-UHFFFAOYSA-N

Compound name

3-benzyl-3-ethylazetidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 189.11537 Da
Monoisotopic Mass: 2.0
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]+	190.122646	141.5
[M+Na]+	212.104588	148.0
[M-H]-	188.108094	145.5
[M+NH4]+	207.149193	154.8
[M+K]+	228.078528	147.4
[M+H-H2O]+	172.112630	130.5
[M+HCOO]-	234.113571	161.1
[M+CH3COO]-	248.129221	183.7
[M+Na-2H]-	210.090036	147.7
[M]+	189.11482142	148.4
[M]-	189.11591858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe