CID 414797

1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

COC1=C(C=C2C(=C1)CCN=C2CCl)OC

InChI

InChI=1S/C12H14ClNO2/c1-15-11-5-8-3-4-14-10(7-13)9(8)6-12(11)16-2/h5-6H,3-4,7H2,1-2H3

InChIKey

GSJCDIYPXGPPGI-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 239.0713 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]+	240.07858	149.1
[M+Na]+	262.06052	164.5
[M+NH4]+	257.10512	158.5
[M+K]+	278.03446	156.3
[M-H]-	238.06402	151.9
[M+Na-2H]-	260.04597	156.0
[M]+	239.07075	152.5
[M]-	239.07185	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe