CID 45551

Isoquinoline, n-methyl-7,8-methylenedioxy-1,2,3,4-tetrahydro-, hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CN1CCC2=C(C1)C3=C(C=C2)OCO3

InChI

InChI=1S/C11H13NO2/c1-12-5-4-8-2-3-10-11(9(8)6-12)14-7-13-10/h2-3H,4-7H2,1H3

InChIKey

BBRMZIGZCVMPPB-UHFFFAOYSA-N

Compound name

8-methyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.09464 Da
Monoisotopic Mass: 1.6
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]+	192.101916	138.4
[M+Na]+	214.083858	146.7
[M-H]-	190.087364	143.4
[M+NH4]+	209.128463	158.0
[M+K]+	230.057798	146.2
[M+H-H2O]+	174.091900	132.3
[M+HCOO]-	236.092841	155.7
[M+CH3COO]-	250.108491	151.8
[M+Na-2H]-	212.069306	145.9
[M]+	191.09409142	138.3
[M]-	191.09518858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.