CID 87154

17564-64-6

Structural Information

Molecular Formula

C₉H₆ClNO₂

SMILES

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

InChI

InChI=1S/C9H6ClNO2/c10-5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2

InChIKey

JKGLRGGCGUQNEX-UHFFFAOYSA-N

Compound name

2-(chloromethyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 479
Patents: 195.00871 Da
Monoisotopic Mass: 2.2
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]+	196.01599	136.5
[M+Na]+	217.99793	148.4
[M-H]-	194.00143	140.4
[M+NH4]+	213.04253	158.9
[M+K]+	233.97187	143.9
[M+H-H2O]+	178.00597	131.6
[M+HCOO]-	240.00691	155.2
[M+CH3COO]-	254.02256	181.3
[M+Na-2H]-	215.98338	141.8
[M]+	195.00816	139.6
[M]-	195.00926	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe