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	149.7
[M+Na]+	262.06052	159.7
[M-H]-	238.06402	152.9
[M+NH4]+	257.10512	168.6
[M+K]+	278.03446	155.7
[M+H-H2O]+	222.06856	143.4
[M+HCOO]-	284.06950	166.2
[M+CH3COO]-	298.08515	192.0
[M+Na-2H]-	260.04597	156.0
[M]+	239.07075	154.6
[M]-	239.07185	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe