CID 697922

87219-29-2

Structural Information

Molecular Formula

C₁₂H₁₃NO₄

SMILES

C1[C@@H](COC1=O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1

InChIKey

BNIBNUOPVTZWRT-JTQLQIEISA-N

Compound name

benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 253
Patents: 235.08446 Da
Monoisotopic Mass: 1.1
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]+	236.091736	150.3
[M+Na]+	258.073678	155.9
[M-H]-	234.077184	157.4
[M+NH4]+	253.118283	167.7
[M+K]+	274.047618	155.4
[M+H-H2O]+	218.081720	143.4
[M+HCOO]-	280.082661	173.6
[M+CH3COO]-	294.098311	188.8
[M+Na-2H]-	256.059126	154.5
[M]+	235.08391142	150.4
[M]-	235.08500858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe