CID 395356

Nsc699838

Structural Information

Molecular Formula

C₁₃H₁₅NO

SMILES

C1CC2C(C1)N(C2=O)CC3=CC=CC=C3

InChI

InChI=1S/C13H15NO/c15-13-11-7-4-8-12(11)14(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2

InChIKey

BRRVFNWXYMHOGW-UHFFFAOYSA-N

Compound name

6-benzyl-6-azabicyclo[3.2.0]heptan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.11537 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]+	202.122646	139.1
[M+Na]+	224.104588	145.7
[M-H]-	200.108094	145.1
[M+NH4]+	219.149193	153.4
[M+K]+	240.078528	145.3
[M+H-H2O]+	184.112630	127.7
[M+HCOO]-	246.113571	159.1
[M+CH3COO]-	260.129221	188.7
[M+Na-2H]-	222.090036	143.3
[M]+	201.11482142	146.4
[M]-	201.11591858	146.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.