CID 81242

6780-38-7

Structural Information

Molecular Formula

C₁₀H₆ClNO₃

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)Cl

InChI

InChI=1S/C10H6ClNO3/c11-8(13)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4H,5H2

InChIKey

RHZBRCQIKQUQHQ-UHFFFAOYSA-N

Compound name

2-(1,3-dioxoisoindol-2-yl)acetyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 848
Patents: 223.00362 Da
Monoisotopic Mass: 1.9
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]+	224.010896	142.6
[M+Na]+	245.992838	153.9
[M-H]-	221.996344	146.4
[M+NH4]+	241.037443	163.6
[M+K]+	261.966778	149.6
[M+H-H2O]+	206.000880	137.6
[M+HCOO]-	268.001821	160.3
[M+CH3COO]-	282.017471	186.4
[M+Na-2H]-	243.978286	146.3
[M]+	223.00307142	146.2
[M]-	223.00416858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe