CID 379580

Nsc664269

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

COC(=O)CC[N+]1(CC1)[O-]

InChI

InChI=1S/C6H11NO3/c1-10-6(8)2-3-7(9)4-5-7/h2-5H2,1H3

InChIKey

ZEIPIKINEYKTEB-UHFFFAOYSA-N

Compound name

methyl 3-(1-oxidoaziridin-1-ium-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 145.0739 Da
Monoisotopic Mass: -0.7
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]+	146.08118	128.0
[M+Na]+	168.06312	137.6
[M-H]-	144.06662	130.3
[M+NH4]+	163.10772	144.6
[M+K]+	184.03706	132.4
[M+H-H2O]+	128.07116	127.9
[M+HCOO]-	190.07210	149.6
[M+CH3COO]-	204.08775	167.1
[M+Na-2H]-	166.04857	136.9
[M]+	145.07335	130.0
[M]-	145.07445	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.