CID 27013

Refchem:198812

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

C1CNCC2=CC3=C(C=C21)OCO3

InChI

InChI=1S/C10H11NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h3-4,11H,1-2,5-6H2

InChIKey

JHLDJOBIUVJSTG-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 296
Patents: 177.07898 Da
Monoisotopic Mass: 1.1
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]+	178.086256	133.4
[M+Na]+	200.068198	140.8
[M-H]-	176.071704	136.9
[M+NH4]+	195.112803	152.6
[M+K]+	216.042138	139.7
[M+H-H2O]+	160.076240	127.5
[M+HCOO]-	222.077181	149.6
[M+CH3COO]-	236.092831	146.2
[M+Na-2H]-	198.053646	141.8
[M]+	177.07843142	130.8
[M]-	177.07952858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe