CID 57572

1-aziridinepropionic acid, phenethyl ester

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

C1CN1CCC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C13H17NO2/c15-13(6-8-14-9-10-14)16-11-7-12-4-2-1-3-5-12/h1-5H,6-11H2

InChIKey

IUCNLURVPBGBSJ-UHFFFAOYSA-N

Compound name

2-phenylethyl 3-(aziridin-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 219.12593 Da
Monoisotopic Mass: 2.0
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]+	220.13321	152.3
[M+Na]+	242.11515	165.6
[M+NH4]+	237.15975	160.5
[M+K]+	258.08909	160.0
[M-H]-	218.11865	161.4
[M+Na-2H]-	240.10060	161.6
[M]+	219.12538	157.8
[M]-	219.12648	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe