CID 52573

Isoindoline, 2-(diethylaminoethyl)-

Structural Information

Molecular Formula

C₁₄H₂₂N₂

SMILES

CCN(CC)CCN1CC2=CC=CC=C2C1

InChI

InChI=1S/C14H22N2/c1-3-15(4-2)9-10-16-11-13-7-5-6-8-14(13)12-16/h5-8H,3-4,9-12H2,1-2H3

InChIKey

ZLAHMPYKIVXKFE-UHFFFAOYSA-N

Compound name

2-(1,3-dihydroisoindol-2-yl)-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.1783 Da
Monoisotopic Mass: 2.1
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]+	219.185576	153.2
[M+Na]+	241.167518	159.0
[M-H]-	217.171024	156.9
[M+NH4]+	236.212123	173.7
[M+K]+	257.141458	156.6
[M+H-H2O]+	201.175560	145.6
[M+HCOO]-	263.176501	175.6
[M+CH3COO]-	277.192151	196.2
[M+Na-2H]-	239.152966	157.2
[M]+	218.17775142	154.4
[M]-	218.17884858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe