CID 32215

1-aziridinepropionic acid, benzyl ester

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C1CN1CCC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C12H15NO2/c14-12(6-7-13-8-9-13)15-10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

KPPLUOQZOZIXRR-UHFFFAOYSA-N

Compound name

benzyl 3-(aziridin-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 205.11028 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]+	206.11756	148.4
[M+Na]+	228.09950	156.5
[M-H]-	204.10300	154.1
[M+NH4]+	223.14410	161.1
[M+K]+	244.07344	153.5
[M+H-H2O]+	188.10754	140.4
[M+HCOO]-	250.10848	170.9
[M+CH3COO]-	264.12413	188.0
[M+Na-2H]-	226.08495	154.0
[M]+	205.10973	152.2
[M]-	205.11083	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe