CID 33729

Nsc 50599

Structural Information

Molecular Formula

C₁₁H₁₄ClN

SMILES

C1CN(CC2=CC=CC=C21)CCCl

InChI

InChI=1S/C11H14ClN/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2

InChIKey

NKIMOCKFPDPYQI-UHFFFAOYSA-N

Compound name

2-(2-chloroethyl)-3,4-dihydro-1H-isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 195.08148 Da
Monoisotopic Mass: 2.4
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]+	196.08876	140.9
[M+Na]+	218.07070	148.6
[M-H]-	194.07420	143.1
[M+NH4]+	213.11530	160.9
[M+K]+	234.04464	143.8
[M+H-H2O]+	178.07874	134.6
[M+HCOO]-	240.07968	155.9
[M+CH3COO]-	254.09533	153.3
[M+Na-2H]-	216.05615	148.1
[M]+	195.08093	140.2
[M]-	195.08203	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe