CID 213872

Nc 3266

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

COC1=C(C=C2C(=C1)C=CN3C2=NN=C3)OC

InChI

InChI=1S/C12H11N3O2/c1-16-10-5-8-3-4-15-7-13-14-12(15)9(8)6-11(10)17-2/h3-7H,1-2H3

InChIKey

ZTBGCDFKOGILGZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 229.08513 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]+	230.09241	148.5
[M+Na]+	252.07435	161.0
[M-H]-	228.07785	151.1
[M+NH4]+	247.11895	166.9
[M+K]+	268.04829	157.3
[M+H-H2O]+	212.08239	140.2
[M+HCOO]-	274.08333	170.3
[M+CH3COO]-	288.09898	162.1
[M+Na-2H]-	250.05980	157.2
[M]+	229.08458	154.7
[M]-	229.08568	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe