CID 20725

Isosalsolidine

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC1=NC=CC2=CC(=C(C=C12)OC)OC

InChI

InChI=1S/C12H13NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h4-7H,1-3H3

InChIKey

VBMZFACBWDZUSM-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-methylisoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 56
Patents: 203.09464 Da
Monoisotopic Mass: 2.4
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]+	204.10192	142.3
[M+Na]+	226.08386	152.7
[M-H]-	202.08736	146.3
[M+NH4]+	221.12846	161.9
[M+K]+	242.05780	150.2
[M+H-H2O]+	186.09190	135.5
[M+HCOO]-	248.09284	165.0
[M+CH3COO]-	262.10849	187.9
[M+Na-2H]-	224.06931	150.2
[M]+	203.09409	146.7
[M]-	203.09519	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe