CID 11252963

Benzyl (1r,5s)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1[C@@H]2[C@@H](O2)CN1C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C12H13NO3/c14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+

InChIKey

FZDACFZWWMAUBO-PHIMTYICSA-N

Compound name

benzyl (1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 455
Patents: 219.08954 Da
Monoisotopic Mass: 1.2
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]+	220.096816	149.2
[M+Na]+	242.078758	158.7
[M-H]-	218.082264	156.7
[M+NH4]+	237.123363	162.9
[M+K]+	258.052698	156.6
[M+H-H2O]+	202.086800	142.2
[M+HCOO]-	264.087741	169.6
[M+CH3COO]-	278.103391	188.3
[M+Na-2H]-	240.064206	154.4
[M]+	219.08899142	153.5
[M]-	219.09008858	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe