CID 108813

59703-00-3

Structural Information

Molecular Formula

C₇H₉ClN₂O₃

SMILES

CCN1CCN(C(=O)C1=O)C(=O)Cl

InChI

InChI=1S/C7H9ClN2O3/c1-2-9-3-4-10(7(8)13)6(12)5(9)11/h2-4H2,1H3

InChIKey

SXVBQOZRZIUHKU-UHFFFAOYSA-N

Compound name

4-ethyl-2,3-dioxopiperazine-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 276
Patents: 204.03017 Da
Monoisotopic Mass: 0.6
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]+	205.03745	138.3
[M+Na]+	227.01939	147.6
[M-H]-	203.02289	139.3
[M+NH4]+	222.06399	155.9
[M+K]+	242.99333	145.0
[M+H-H2O]+	187.02743	132.6
[M+HCOO]-	249.02837	152.3
[M+CH3COO]-	263.04402	182.9
[M+Na-2H]-	225.00484	141.1
[M]+	204.02962	138.8
[M]-	204.03072	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe