CID 215337

35515-48-1

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

COC1=C(C=C2C(=C1)CCN3C2=NN=C3)OC

InChI

InChI=1S/C12H13N3O2/c1-16-10-5-8-3-4-15-7-13-14-12(15)9(8)6-11(10)17-2/h5-7H,3-4H2,1-2H3

InChIKey

OMHHCEOQISUAHU-UHFFFAOYSA-N

Compound name

8,9-dimethoxy-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 231.10077 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]+	232.108046	150.7
[M+Na]+	254.089988	161.1
[M-H]-	230.093494	152.5
[M+NH4]+	249.134593	168.8
[M+K]+	270.063928	157.8
[M+H-H2O]+	214.098030	142.3
[M+HCOO]-	276.098971	169.6
[M+CH3COO]-	290.114621	163.2
[M+Na-2H]-	252.075436	157.3
[M]+	231.10022142	154.0
[M]-	231.10131858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe