CID 478661

Chembl4747945

Structural Information

Molecular Formula

C₂₀H₁₈N₄O₂

SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)C(=O)C4=NC5=CC=CC=C5C(=O)N34

InChI

InChI=1S/C20H18N4O2/c1-22-8-10-23(11-9-22)13-6-7-15-17(12-13)24-19(18(15)25)21-16-5-3-2-4-14(16)20(24)26/h2-7,12H,8-11H2,1H3

InChIKey

WRVHQKVQLUQKGD-UHFFFAOYSA-N

Compound name

9-(4-methylpiperazin-1-yl)indolo[2,1-b]quinazoline-6,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 346.14297 Da
Monoisotopic Mass: 2.0
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]+	347.15025	185.3
[M+Na]+	369.13219	195.5
[M-H]-	345.13569	189.4
[M+NH4]+	364.17679	197.5
[M+K]+	385.10613	187.8
[M+H-H2O]+	329.14023	173.6
[M+HCOO]-	391.14117	197.9
[M+CH3COO]-	405.15682	194.4
[M+Na-2H]-	367.11764	187.6
[M]+	346.14242	184.4
[M]-	346.14352	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe