CID 21338

O-methyltarconine iodide

Structural Information

Molecular Formula

C₁₂H₁₂NO₃

SMILES

C[N+]1=CC2=C(C3=C(C=C2C=C1)OCO3)OC

InChI

InChI=1S/C12H12NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h3-6H,7H2,1-2H3/q+1

InChIKey

VGGBMGVPRXKSLL-UHFFFAOYSA-N

Compound name

4-methoxy-6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 218.08171 Da
Monoisotopic Mass: 2.0
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]+	219.08899	145.0
[M+Na]+	241.07093	155.5
[M-H]-	217.07443	151.4
[M+NH4]+	236.11553	163.6
[M+K]+	257.04487	149.6
[M+H-H2O]+	201.07897	141.6
[M+HCOO]-	263.07991	164.7
[M+CH3COO]-	277.09556	181.6
[M+Na-2H]-	239.05638	155.8
[M]+	218.08116	148.8
[M]-	218.08226	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe