CID 69131015

96562-85-5

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=[N+](C=CC2=CC(=C(C=C12)OC)OC)[O-]

InChI

InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3

InChIKey

GVQWAJKTFATJEW-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-methyl-2-oxidoisoquinolin-2-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 219.08954 Da
Monoisotopic Mass: 1.5
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]+	220.096816	146.7
[M+Na]+	242.078758	156.9
[M-H]-	218.082264	149.6
[M+NH4]+	237.123363	164.7
[M+K]+	258.052698	149.6
[M+H-H2O]+	202.086800	144.9
[M+HCOO]-	264.087741	168.5
[M+CH3COO]-	278.103391	181.4
[M+Na-2H]-	240.064206	155.3
[M]+	219.08899142	149.0
[M]-	219.09008858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe