CID 57573

1-aziridinepropionic acid, phenyl ester

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

C1CN1CCC(=O)OC2=CC=CC=C2

InChI

InChI=1S/C11H13NO2/c13-11(6-7-12-8-9-12)14-10-4-2-1-3-5-10/h1-5H,6-9H2

InChIKey

SXGPVOIQHZYMAQ-UHFFFAOYSA-N

Compound name

phenyl 3-(aziridin-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.09464 Da
Monoisotopic Mass: 1.4
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]+	192.10192	144.5
[M+Na]+	214.08386	158.2
[M+NH4]+	209.12846	153.1
[M+K]+	230.05780	153.1
[M-H]-	190.08736	153.7
[M+Na-2H]-	212.06931	154.4
[M]+	191.09409	150.1
[M]-	191.09519	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe