CID 21100352

38766-10-8

Structural Information

Molecular Formula

C₆H₆ClNO₃

SMILES

C1CC(=O)N(C1=O)C(=O)CCl

InChI

InChI=1S/C6H6ClNO3/c7-3-6(11)8-4(9)1-2-5(8)10/h1-3H2

InChIKey

JXNOBCAJHPSWSV-UHFFFAOYSA-N

Compound name

1-(2-chloroacetyl)pyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 175.00362 Da
Monoisotopic Mass: -0.5
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]+	176.01090	131.5
[M+Na]+	197.99284	141.2
[M-H]-	173.99634	134.0
[M+NH4]+	193.03744	153.1
[M+K]+	213.96678	138.8
[M+H-H2O]+	158.00088	126.9
[M+HCOO]-	220.00182	149.2
[M+CH3COO]-	234.01747	175.5
[M+Na-2H]-	195.97829	134.1
[M]+	175.00307	132.7
[M]-	175.00417	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe