CID 60227

108260-26-0

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₂

SMILES

C1CN1C(CC(=O)C2=CC=C(C=C2)Cl)C(=O)N

InChI

InChI=1S/C12H13ClN2O2/c13-9-3-1-8(2-4-9)11(16)7-10(12(14)17)15-5-6-15/h1-4,10H,5-7H2,(H2,14,17)

InChIKey

VDEHRUCDOJUIDA-UHFFFAOYSA-N

Compound name

2-(aziridin-1-yl)-4-(4-chlorophenyl)-4-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.06656 Da
Monoisotopic Mass: 1.0
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]+	253.073836	152.0
[M+Na]+	275.055778	160.3
[M-H]-	251.059284	157.4
[M+NH4]+	270.100383	163.1
[M+K]+	291.029718	155.2
[M+H-H2O]+	235.063820	145.2
[M+HCOO]-	297.064761	168.9
[M+CH3COO]-	311.080411	198.2
[M+Na-2H]-	273.041226	154.0
[M]+	252.06601142	155.0
[M]-	252.06710858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.