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: 2
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]+	220.133206	152.6
[M+Na]+	242.115148	160.3
[M-H]-	218.118654	158.1
[M+NH4]+	237.159753	164.7
[M+K]+	258.089088	157.1
[M+H-H2O]+	202.123190	144.4
[M+HCOO]-	264.124131	174.9
[M+CH3COO]-	278.139781	190.8
[M+Na-2H]-	240.100596	157.7
[M]+	219.12538142	156.8
[M]-	219.12647858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe