CID 49775

2-(2-chloroethyl)isoindoline hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂ClN

SMILES

C1C2=CC=CC=C2CN1CCCl

InChI

InChI=1S/C10H12ClN/c11-5-6-12-7-9-3-1-2-4-10(9)8-12/h1-4H,5-8H2

InChIKey

AQCFDAXYYWZJHI-UHFFFAOYSA-N

Compound name

2-(2-chloroethyl)-1,3-dihydroisoindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 181.06583 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]+	182.073106	138.2
[M+Na]+	204.055048	147.3
[M-H]-	180.058554	140.9
[M+NH4]+	199.099653	160.7
[M+K]+	220.028988	142.7
[M+H-H2O]+	164.063090	132.4
[M+HCOO]-	226.064031	155.6
[M+CH3COO]-	240.079681	151.7
[M+Na-2H]-	202.040496	144.1
[M]+	181.06528142	139.2
[M]-	181.06637858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe