CID 6715

Cotarnine

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CN1CCC2=CC3=C(C(=C2C1O)OC)OCO3

InChI

InChI=1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3

InChIKey

PAPMYQLKLNRZIR-UHFFFAOYSA-N

Compound name

4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 7
References: 245
Patents: 237.10011 Da
Monoisotopic Mass: 1.0
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]+	238.107386	150.0
[M+Na]+	260.089328	159.0
[M-H]-	236.092834	154.2
[M+NH4]+	255.133933	167.5
[M+K]+	276.063268	158.5
[M+H-H2O]+	220.097370	144.2
[M+HCOO]-	282.098311	165.7
[M+CH3COO]-	296.113961	162.6
[M+Na-2H]-	258.074776	155.4
[M]+	237.09956142	152.3
[M]-	237.10065858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe