CID 135058704

Benzyl 6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₅NO₃

SMILES

C1CN(C2C1C(=O)C2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C14H15NO3/c16-13-8-12-11(13)6-7-15(12)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2

InChIKey

VQKPIOZDTSKWAD-UHFFFAOYSA-N

Compound name

benzyl 6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.1052 Da
Monoisotopic Mass: 1.3
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]+	246.112476	150.3
[M+Na]+	268.094418	155.9
[M-H]-	244.097924	156.1
[M+NH4]+	263.139023	162.5
[M+K]+	284.068358	156.4
[M+H-H2O]+	228.102460	138.4
[M+HCOO]-	290.103401	169.3
[M+CH3COO]-	304.119051	194.3
[M+Na-2H]-	266.079866	152.6
[M]+	245.10465142	159.1
[M]-	245.10574858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.