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]+	192.101916	144.1
[M+Na]+	214.083858	152.7
[M-H]-	190.087364	150.0
[M+NH4]+	209.128463	157.4
[M+K]+	230.057798	149.9
[M+H-H2O]+	174.091900	136.3
[M+HCOO]-	236.092841	167.0
[M+CH3COO]-	250.108491	185.1
[M+Na-2H]-	212.069306	150.3
[M]+	191.09409142	147.6
[M]-	191.09518858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe