CID 57552

N-benzyl-1-aziridinepropanamide

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

C1CN1CCC(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C12H16N2O/c15-12(6-7-14-8-9-14)13-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)

InChIKey

XZCQFVLMFBAFFN-UHFFFAOYSA-N

Compound name

3-(aziridin-1-yl)-N-benzylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.12627 Da
Monoisotopic Mass: 0.8
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]+	205.133546	147.2
[M+Na]+	227.115488	154.5
[M-H]-	203.118994	152.8
[M+NH4]+	222.160093	159.6
[M+K]+	243.089428	150.9
[M+H-H2O]+	187.123530	139.1
[M+HCOO]-	249.124471	170.6
[M+CH3COO]-	263.140121	190.7
[M+Na-2H]-	225.100936	153.3
[M]+	204.12572142	149.0
[M]-	204.12681858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe