CID 206669

Nc 3539

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

CC1=NN=C2N1C=CC3=CC(=C(C=C32)OC)OC

InChI

InChI=1S/C13H13N3O2/c1-8-14-15-13-10-7-12(18-3)11(17-2)6-9(10)4-5-16(8)13/h4-7H,1-3H3

InChIKey

FVSUDTLZWVZJBF-UHFFFAOYSA-N

Compound name

8,9-dimethoxy-3-methyl-[1,2,4]triazolo[3,4-a]isoquinoline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 243.10077 Da
Monoisotopic Mass: 2.8
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]+	244.10805	153.7
[M+Na]+	266.08999	166.7
[M-H]-	242.09349	156.6
[M+NH4]+	261.13459	171.9
[M+K]+	282.06393	162.7
[M+H-H2O]+	226.09803	145.5
[M+HCOO]-	288.09897	175.1
[M+CH3COO]-	302.11462	167.2
[M+Na-2H]-	264.07544	161.1
[M]+	243.10022	160.6
[M]-	243.10132	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe