CID 363438

Nsc628349

Structural Information

Molecular Formula

C₁₉H₂₃N₃O₂

SMILES

C1CCN(CC1)C2=CC(=O)C(=O)C3=CN=C(C=C23)N4CCCCC4

InChI

InChI=1S/C19H23N3O2/c23-17-12-16(21-7-3-1-4-8-21)14-11-18(20-13-15(14)19(17)24)22-9-5-2-6-10-22/h11-13H,1-10H2

InChIKey

JENJEIUVUDNCCE-UHFFFAOYSA-N

Compound name

3,5-di(piperidin-1-yl)isoquinoline-7,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.17902 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]+	326.18630	181.1
[M+Na]+	348.16824	184.8
[M-H]-	324.17174	185.4
[M+NH4]+	343.21284	190.7
[M+K]+	364.14218	178.9
[M+H-H2O]+	308.17628	168.6
[M+HCOO]-	370.17722	191.0
[M+CH3COO]-	384.19287	188.3
[M+Na-2H]-	346.15369	181.5
[M]+	325.17847	172.0
[M]-	325.17957	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe