CID 363437

3,5-bis(dimethylamino)isoquinoline-7,8-dione

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CN(C)C1=CC(=O)C(=O)C2=CN=C(C=C12)N(C)C

InChI

InChI=1S/C13H15N3O2/c1-15(2)10-6-11(17)13(18)9-7-14-12(16(3)4)5-8(9)10/h5-7H,1-4H3

InChIKey

UQTRENXUWZZCRP-UHFFFAOYSA-N

Compound name

3,5-bis(dimethylamino)isoquinoline-7,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.11642 Da
Monoisotopic Mass: 0.7
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]+	246.123696	153.2
[M+Na]+	268.105638	161.9
[M-H]-	244.109144	159.7
[M+NH4]+	263.150243	171.5
[M+K]+	284.079578	161.0
[M+H-H2O]+	228.113680	145.4
[M+HCOO]-	290.114621	177.3
[M+CH3COO]-	304.130271	207.7
[M+Na-2H]-	266.091086	158.1
[M]+	245.11587142	156.4
[M]-	245.11696858	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.